4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid

C13H12FNO4S — CID 107832289

IUPAC4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H12FNO4S/c14-8-2-1-3-10-7(8)6-11(20-10)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyRRSOFBVRGFCGCZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.61
Rot. Bonds5

About 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid

4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832289) has the molecular formula C13H12FNO4S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
PubChem CID107832289
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H12FNO4S/c14-8-2-1-3-10-7(8)6-11(20-10)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19)
InChIKeyRRSOFBVRGFCGCZ-UHFFFAOYSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 115744570
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
4-fluoro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 30752027
4-fluoro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 55545508
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172399
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
4-fluoro-N-(3-pyrazol-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 37394280
4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 36679235
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336
N-(dicyclopropylmethyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 30372793

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid (CID 107832289) is 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cc2c(F)cccc2s1.
What is the InChIKey of 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
The InChIKey is RRSOFBVRGFCGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S/c14-8-2-1-3-10-7(8)6-11(20-10)12(17)15-5-4-9(16)13(18)19/h1-3,6,9,16H,4-5H2,(H,15,17)(H,18,19).
What are the key properties of 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid?
4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).