6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H15ClN2O3S — CID 4975446

IUPAC6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESN#Cc1c(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C19H15ClN2O3S/c20-11-5-6-12-10(7-11)8-15(25-19(12)24)17(23)22-18-14(9-21)13-3-1-2-4-16(13)26-18/h5-7,15H,1-4,8H2,(H,22,23)
InChIKeySFAAEVGDQGAFOX-UHFFFAOYSA-N
MW386.86 g/mol
LogP3.87
Rot. Bonds2

About 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide

6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4975446) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID4975446
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESN#Cc1c(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)sc2c1CCCC2
InChIInChI=1S/C19H15ClN2O3S/c20-11-5-6-12-10(7-11)8-15(25-19(12)24)17(23)22-18-14(9-21)13-3-1-2-4-16(13)26-18/h5-7,15H,1-4,8H2,(H,22,23)
InChIKeySFAAEVGDQGAFOX-UHFFFAOYSA-N
XLogP3.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3320361
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
CID 673629
6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75796355
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 57402730
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
(2R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)oxolane-2-carboxamide
CID 903158
(5S)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093719
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
4-chloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pyridine-2-carboxamide
CID 60656530
(2R,3R)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389845
(2S,3S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7389850

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 4975446) is 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is N#Cc1c(NC(=O)C2Cc3cc(Cl)ccc3C(=O)O2)sc2c1CCCC2.
What is the InChIKey of 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is SFAAEVGDQGAFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c20-11-5-6-12-10(7-11)8-15(25-19(12)24)17(23)22-18-14(9-21)13-3-1-2-4-16(13)26-18/h5-7,15H,1-4,8H2,(H,22,23).
What are the key properties of 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide?
6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 386.86 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4975446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).