6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

C18H16ClN3O2S — CID 23944808

IUPAC6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-24-14-8-10(19)5-6-13(14)21-17(23)16-15(20)11-7-9-3-2-4-12(9)22-18(11)25-16/h5-8H,2-4,20H2,1H3,(H,21,23)
InChIKeyOUPWSHDDZKJTMK-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.28
Rot. Bonds3

About 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide

6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (PubChem CID 23944808) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
PubChem CID23944808
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
SMILESCOc1cc(Cl)ccc1NC(=O)c1sc2nc3c(cc2c1N)CCC3
InChIInChI=1S/C18H16ClN3O2S/c1-24-14-8-10(19)5-6-13(14)21-17(23)16-15(20)11-7-9-3-2-4-12(9)22-18(11)25-16/h5-8H,2-4,20H2,1H3,(H,21,23)
InChIKeyOUPWSHDDZKJTMK-UHFFFAOYSA-N
XLogP4.28
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-amino-N-(2,4-dimethoxyphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 1025275
3-amino-N-(3-methoxy-2-methylphenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155816310
3-amino-N-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1005081
6-amino-N-[2,5-dimethoxy-4-(phenylcarbamoyl)phenyl]-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133183
(6S)-3-amino-N-(2,4-dimethoxyphenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1025352
3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23803874
3-amino-N-(2-fluorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 2059515
6-amino-N-(4-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 839017
3-amino-N-(2,4-dibromophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 23888878
6-amino-N-(3-bromo-2-methylphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 127028958
6-amino-N-(2-ethylphenyl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 171133147
6-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23942262

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The IUPAC name of 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide (CID 23944808) is 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide.
What is the SMILES notation for 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The canonical SMILES for 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is COc1cc(Cl)ccc1NC(=O)c1sc2nc3c(cc2c1N)CCC3.
What is the InChIKey of 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
The InChIKey is OUPWSHDDZKJTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S/c1-24-14-8-10(19)5-6-13(14)21-17(23)16-15(20)11-7-9-3-2-4-12(9)22-18(11)25-16/h5-8H,2-4,20H2,1H3,(H,21,23).
What are the key properties of 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide?
6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide has a molecular weight of 373.87 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(4-chloro-2-methoxyphenyl)-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carboxamide is sourced from PubChem (CID 23944808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).