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

C19H18ClNOS2 — CID 20913407

IUPACN-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCC1CCc2c(sc3c2CSC(C(=O)Nc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C19H18ClNOS2/c1-11-2-7-14-15-10-23-18(9-17(15)24-16(14)8-11)19(22)21-13-5-3-12(20)4-6-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyLRUKRISMZZUPRU-UHFFFAOYSA-N
MW375.95 g/mol
LogP5.75
Rot. Bonds2

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

N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (PubChem CID 20913407) has the molecular formula C19H18ClNOS2 and a molecular weight of 375.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
PubChem CID20913407
Molecular FormulaC19H18ClNOS2
Molecular Weight375.95 g/mol
Exact Mass375.05
IUPAC NameN-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
SMILESCC1CCc2c(sc3c2CSC(C(=O)Nc2ccc(Cl)cc2)=C3)C1
InChIInChI=1S/C19H18ClNOS2/c1-11-2-7-14-15-10-23-18(9-17(15)24-16(14)8-11)19(22)21-13-5-3-12(20)4-6-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22)
InChIKeyLRUKRISMZZUPRU-UHFFFAOYSA-N
XLogP5.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.95
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(7R)-N-[(4-chlorophenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 92690138
(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-(3-chloro-2-methylphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913431
N-cycloheptyl-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913414
N-(2,4-dimethoxyphenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913417
(6S)-2-acetamido-N-(4-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1107225
N-[(3-methoxyphenyl)methyl]-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide
CID 20913441
N-(4-chlorophenyl)-6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3119676
4-[[(6S)-3-[(4-chlorophenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 1047356
(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
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
(6S)-2-acetamido-6-methyl-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 722935

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide (CID 20913407) is N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is CC1CCc2c(sc3c2CSC(C(=O)Nc2ccc(Cl)cc2)=C3)C1.
What is the InChIKey of N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
The InChIKey is LRUKRISMZZUPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNOS2/c1-11-2-7-14-15-10-23-18(9-17(15)24-16(14)8-11)19(22)21-13-5-3-12(20)4-6-13/h3-6,9,11H,2,7-8,10H2,1H3,(H,21,22).
What are the key properties of N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide?
N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide has a molecular weight of 375.95 g/mol, XLogP of 5.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-7-methyl-6,7,8,9-tetrahydro-1H-thiopyrano[4,3-b][1]benzothiole-3-carboxamide is sourced from PubChem (CID 20913407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).