4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

C19H18FNOS — CID 9457233

IUPAC4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C19H18FNOS/c1-12(14-7-4-3-5-8-14)11-21-19(22)18-13(2)17-15(20)9-6-10-16(17)23-18/h3-10,12H,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyJQVYURIQNZLOJQ-GFCCVEGCSA-N
MW327.42 g/mol
LogP4.88
Rot. Bonds4

About 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (PubChem CID 9457233) has the molecular formula C19H18FNOS and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
PubChem CID9457233
Molecular FormulaC19H18FNOS
Molecular Weight327.42 g/mol
Exact Mass327.11
IUPAC Name4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12
InChIInChI=1S/C19H18FNOS/c1-12(14-7-4-3-5-8-14)11-21-19(22)18-13(2)17-15(20)9-6-10-16(17)23-18/h3-10,12H,11H2,1-2H3,(H,21,22)/t12-/m1/s1
InChIKeyJQVYURIQNZLOJQ-GFCCVEGCSA-N
XLogP4.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723279
4-fluoro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 43393128
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
4-fluoro-N-(2-fluorophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8777289
4-fluoro-3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 120811663
(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564324
4-fluoro-N-[(3-hydroxycyclobutyl)methyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 66004913
2-bromo-6-fluoro-N-(2-phenylpropyl)benzamide
CID 115678208
4-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 40972340
N-[(4-cyanophenyl)methyl]-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 134035410

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (CID 9457233) is 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is Cc1c(C(=O)NC[C@@H](C)c2ccccc2)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JQVYURIQNZLOJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18FNOS/c1-12(14-7-4-3-5-8-14)11-21-19(22)18-13(2)17-15(20)9-6-10-16(17)23-18/h3-10,12H,11H2,1-2H3,(H,21,22)/t12-/m1/s1.
What are the key properties of 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 327.42 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9457233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).