3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid

C13H12FNO4S — CID 66172399

IUPAC3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O
InChIInChI=1S/C13H12FNO4S/c1-13(19,12(17)18)6-15-11(16)10-5-7-8(14)3-2-4-9(7)20-10/h2-5,19H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCTDWUTMOBZPJPQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.61
Rot. Bonds4

About 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid

3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172399) has the molecular formula C13H12FNO4S and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172399
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O
InChIInChI=1S/C13H12FNO4S/c1-13(19,12(17)18)6-15-11(16)10-5-7-8(14)3-2-4-9(7)20-10/h2-5,19H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyCTDWUTMOBZPJPQ-UHFFFAOYSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
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-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832289
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
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-[(2-chloro-6-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172745
3-[(2-fluoro-6-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66174619
N-[3-(2,2-dimethylpropanoylamino)phenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 30664998
4-fluoro-N-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1-benzothiophene-2-carboxamide
CID 46427172

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid (CID 66172399) is 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O.
What is the InChIKey of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CTDWUTMOBZPJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S/c1-13(19,12(17)18)6-15-11(16)10-5-7-8(14)3-2-4-9(7)20-10/h2-5,19H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid?
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).