(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid

C15H16FNO3S — CID 107564324

IUPAC(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1sc2cccc(F)c2c1C)C(=O)O
InChIInChI=1S/C15H16FNO3S/c1-3-5-10(15(19)20)17-14(18)13-8(2)12-9(16)6-4-7-11(12)21-13/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyHUZCFYWHJPSOCS-JTQLQIEISA-N
MW309.36 g/mol
LogP3.33
Rot. Bonds5

About (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid

(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 107564324) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid
PubChem CID107564324
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1sc2cccc(F)c2c1C)C(=O)O
InChIInChI=1S/C15H16FNO3S/c1-3-5-10(15(19)20)17-14(18)13-8(2)12-9(16)6-4-7-11(12)21-13/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyHUZCFYWHJPSOCS-JTQLQIEISA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43408404
4-fluoro-3-methyl-N-(1-phenylethyl)-1-benzothiophene-2-carboxamide
CID 24539845
4-fluoro-3-methyl-N-pentyl-1-benzothiophene-2-carboxamide
CID 33141822
N'-benzoyl-4-fluoro-3-methyl-1-benzothiophene-2-carbohydrazide
CID 18196797
4-fluoro-3-methyl-N-[(2S)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
CID 9457233
N-(3-amino-2-methylpropyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 119995209
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103877257
3-amino-4-fluoro-N-pentan-3-yl-1-benzothiophene-2-carboxamide
CID 79512257
N-(3,4-dipropoxyphenyl)-4-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 18269502
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]pentanoic acid
CID 107562809
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103895373
2-[[4-(dimethylamino)-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]amino]pentanoic acid
CID 82033180

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid (CID 107564324) is (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1sc2cccc(F)c2c1C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is HUZCFYWHJPSOCS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-3-5-10(15(19)20)17-14(18)13-8(2)12-9(16)6-4-7-11(12)21-13/h4,6-7,10H,3,5H2,1-2H3,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 309.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107564324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).