(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C18H20ClNOS — CID 7900434

IUPAC(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)Nc3ccc(C)c(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClNOS/c1-3-12-5-7-16-13(8-12)9-17(22-16)18(21)20-14-6-4-11(2)15(19)10-14/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyCHSQYYOJJZXIEB-LBPRGKRZSA-N
MW333.88 g/mol
LogP5.48
Rot. Bonds3

About (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7900434) has the molecular formula C18H20ClNOS and a molecular weight of 333.88 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7900434
Molecular FormulaC18H20ClNOS
Molecular Weight333.88 g/mol
Exact Mass333.10
IUPAC Name(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC[C@H]1CCc2sc(C(=O)Nc3ccc(C)c(Cl)c3)cc2C1
InChIInChI=1S/C18H20ClNOS/c1-3-12-5-7-16-13(8-12)9-17(22-16)18(21)20-14-6-4-11(2)15(19)10-14/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyCHSQYYOJJZXIEB-LBPRGKRZSA-N
XLogP5.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.88
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

(5R)-5-ethyl-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900011
(5R)-5-ethyl-N-(3-iodophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7928343
(5R)-5-ethyl-N-(2-ethyl-6-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7900231
(5S)-N-benzhydryl-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7930963
5-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42906010
(5S)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430144
N-ethoxy-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60700456
1-(3,5-dimethylphenyl)-3-[[(5R)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 8684472
5-ethyl-N-(5-ethyl-1H-pyrazol-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 115593720
5-ethyl-N-[2-(2-ethylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42905744
[2-(3,4-difluoroanilino)-2-oxoethyl] (5S)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7363594
5-ethyl-N-prop-2-enyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60630751

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7900434) is (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC[C@H]1CCc2sc(C(=O)Nc3ccc(C)c(Cl)c3)cc2C1.
What is the InChIKey of (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is CHSQYYOJJZXIEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClNOS/c1-3-12-5-7-16-13(8-12)9-17(22-16)18(21)20-14-6-4-11(2)15(19)10-14/h4,6,9-10,12H,3,5,7-8H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 333.88 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-4-methylphenyl)-5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7900434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).