3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide

C18H17NOS2 — CID 54035615

IUPAC3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCSc1c(C(=O)NC(C)c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H17NOS2/c1-12(13-8-4-3-5-9-13)19-18(20)17-16(21-2)14-10-6-7-11-15(14)22-17/h3-12H,1-2H3,(H,19,20)
InChIKeyLISOHGKJSVTXJS-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.11
Rot. Bonds4

About 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide

3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide (PubChem CID 54035615) has the molecular formula C18H17NOS2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
PubChem CID54035615
Molecular FormulaC18H17NOS2
Molecular Weight327.47 g/mol
Exact Mass327.08
IUPAC Name3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
SMILESCSc1c(C(=O)NC(C)c2ccccc2)sc2ccccc12
InChIInChI=1S/C18H17NOS2/c1-12(13-8-4-3-5-9-13)19-18(20)17-16(21-2)14-10-6-7-11-15(14)22-17/h3-12H,1-2H3,(H,19,20)
InChIKeyLISOHGKJSVTXJS-UHFFFAOYSA-N
XLogP5.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
5-fluoro-3-methoxy-N-[(1R)-1-phenylethyl]-1-benzothiophene-2-carboxamide
CID 95058267
N-[1-(3,4-difluorophenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 24503597
3-chloro-N-[3-(1-phenylethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 43877739
methyl 4-[(1S)-1-[[3-(methylamino)-1-benzothiophene-2-carbonyl]amino]ethyl]benzoate
CID 58306773
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346
N-[(1R)-1-phenylethyl]pyrimidine-2-carboxamide
CID 91294472
2,3-bis(methylsulfanyl)-1-benzothiophene
CID 11009677
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42975697
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977
4-methyl-2-(methylamino)-N-(1-phenylethyl)-1,3-thiazole-5-carboxamide
CID 110386327

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide (CID 54035615) is 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide is CSc1c(C(=O)NC(C)c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is LISOHGKJSVTXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS2/c1-12(13-8-4-3-5-9-13)19-18(20)17-16(21-2)14-10-6-7-11-15(14)22-17/h3-12H,1-2H3,(H,19,20).
What are the key properties of 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide?
3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 327.47 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54035615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).