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tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5-tetraene-11-carboxylate - 97%, high purity
Basic Description
Synonyms
946198-89-6 | tert-Butyl 4-chloro-5,6-dihydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(8H)-carboxylate | 4-Chloro-5,8-dihydro-6H-9-thia-1,3,7-triaza-fluorene-7-carboxylic acid tert-butyl ester | MFCD09754437 | tert-butyl 4-chloro-5,8-dihydropyrido[4',3':4,5]thie
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Thienopyrimidines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Thienopyrimidines
Alternative Parents
Halopyrimidines Aryl chlorides Thiophenes Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Thienopyrimidine - Halopyrimidine - Aryl chloride - Aryl halide - Pyrimidine - Carbamic acid ester - Thiophene - Heteroaromatic compound - Tertiary amine - Azacycle - Organic oxygen compound - Amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
tert-butyl 3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-11-carboxylate
INCHI
InChI=1S/C14H16ClN3O2S/c1-14(2,3)20-13(19)18-5-4-8-9(6-18)21-12-10(8)11(15)16-7-17-12/h7H,4-6H2,1-3H3
InChIKey
GIBDUINSURSICA-UHFFFAOYSA-N
Smiles
CC(C)(C)OC(=O)N1CCC2=C(C1)SC3=C2C(=NC=N3)Cl
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
325.800 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
325.065 Da
Monoisotopic Mass
325.065 Da
Topological Polar Surface Area
83.600 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
418.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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