(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

C20H20ClNOS2 — CID 92690138

IUPAC(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESC[C@@H]1CCc2c(sc3c2CSC(C(=O)NCc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C20H20ClNOS2/c1-12-2-7-15-16-11-24-19(9-18(16)25-17(15)8-12)20(23)22-10-13-3-5-14(21)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyPLNVXYXGSANBQK-GFCCVEGCSA-N
MW389.97 g/mol
LogP5.43
Rot. Bonds3

About (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide

(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 92690138) has the molecular formula C20H20ClNOS2 and a molecular weight of 389.97 g/mol. Its IUPAC name is (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound Name(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID92690138
Molecular FormulaC20H20ClNOS2
Molecular Weight389.97 g/mol
Exact Mass389.07
IUPAC Name(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESC[C@@H]1CCc2c(sc3c2CSC(C(=O)NCc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C20H20ClNOS2/c1-12-2-7-15-16-11-24-19(9-18(16)25-17(15)8-12)20(23)22-10-13-3-5-14(21)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,22,23)/t12-/m1/s1
InChIKeyPLNVXYXGSANBQK-GFCCVEGCSA-N
XLogP5.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.97
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-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

(7R)-N-[2-(4-chlorophenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690146
N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913407
N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913441
(7R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690157
N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913414
N-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913431
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
(6S)-2-[[2-(4-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7026353
5-[[(6R)-6-methyl-3-[(4-methylphenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 27526484
N-propan-2-yl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913288
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 92690138) is (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is C[C@@H]1CCc2c(sc3c2CSC(C(=O)NCc2ccc(Cl)cc2)=C3)C1.
What is the InChIKey of (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is PLNVXYXGSANBQK-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClNOS2/c1-12-2-7-15-16-11-24-19(9-18(16)25-17(15)8-12)20(23)22-10-13-3-5-14(21)6-4-13/h3-6,9,12H,2,7-8,10-11H2,1H3,(H,22,23)/t12-/m1/s1.
What are the key properties of (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 389.97 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 92690138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).