N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide

C16H14ClNOS2 — CID 2820097

IUPACN-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C16H14ClNOS2/c1-20-16-13-5-3-2-4-12(13)14(21-16)15(19)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H,18,19)
InChIKeyNMVKCCBWPAIQNB-UHFFFAOYSA-N
MW335.88 g/mol
LogP5.34
Rot. Bonds3

About N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide

N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide (PubChem CID 2820097) has the molecular formula C16H14ClNOS2 and a molecular weight of 335.88 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide
PubChem CID2820097
Molecular FormulaC16H14ClNOS2
Molecular Weight335.88 g/mol
Exact Mass335.02
IUPAC NameN-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide
SMILESCSc1sc(C(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2
InChIInChI=1S/C16H14ClNOS2/c1-20-16-13-5-3-2-4-12(13)14(21-16)15(19)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H,18,19)
InChIKeyNMVKCCBWPAIQNB-UHFFFAOYSA-N
XLogP5.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)carbamoyl]-8-methylsulfanyl-4,5-dihydrothieno[3,4-g][1,2]benzoxazole-6-carboxamide
CID 21039590
N-(4-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 26087540
2-amino-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62793569
N-(4-chlorophenyl)-4-(methylamino)benzamide
CID 62166017
2-(adamantane-1-carbonylamino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 5116709
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
3,5-dichloro-N-(4-chlorophenyl)benzamide
CID 3382216
4-chloro-N-[4-(4-chlorophenyl)sulfanylphenyl]benzamide
CID 12734406
3-amino-N-(4-chlorophenyl)thiophene-2-carboxamide
CID 61092440
4-amino-N-(4-chlorophenyl)-2-(cyclopropylamino)-1,3-thiazole-5-carboxamide
CID 116668465
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide (CID 2820097) is N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide is CSc1sc(C(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2.
What is the InChIKey of N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
The InChIKey is NMVKCCBWPAIQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS2/c1-20-16-13-5-3-2-4-12(13)14(21-16)15(19)18-11-8-6-10(17)7-9-11/h3,5-9H,2,4H2,1H3,(H,18,19).
What are the key properties of N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide?
N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide has a molecular weight of 335.88 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-methylsulfanyl-6,7-dihydro-2-benzothiophene-1-carboxamide is sourced from PubChem (CID 2820097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).