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

C13H12FNO4S — CID 106108110

IUPAC3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O
InChIInChI=1S/C13H12FNO4S/c1-19-9(13(17)18)6-15-12(16)11-5-7-8(14)3-2-4-10(7)20-11/h2-5,9H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIJSRWOPDKHXRGQ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.87
Rot. Bonds5

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

3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 106108110) 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-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID106108110
Molecular FormulaC13H12FNO4S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O
InChIInChI=1S/C13H12FNO4S/c1-19-9(13(17)18)6-15-12(16)11-5-7-8(14)3-2-4-10(7)20-11/h2-5,9H,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyIJSRWOPDKHXRGQ-UHFFFAOYSA-N
XLogP1.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 115744570
4-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832289
4-fluoro-N-[(2R)-1-methoxypropan-2-yl]-1-benzothiophene-2-carboxamide
CID 30481509
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172399
3-[(2-chloro-6-fluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107187
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
methyl (2R)-2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 51681533
4-fluoro-N-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9455401
4-fluoro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 30752027
4-fluoro-N-(4-hydroxy-1-methoxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 103850889
3-[(2,4-difluorobenzoyl)amino]-2-methoxypropanoic acid
CID 106107462

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid (CID 106108110) is 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid is COC(CNC(=O)c1cc2c(F)cccc2s1)C(=O)O.
What is the InChIKey of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is IJSRWOPDKHXRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO4S/c1-19-9(13(17)18)6-15-12(16)11-5-7-8(14)3-2-4-10(7)20-11/h2-5,9H,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid?
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 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-methoxypropanoic acid is sourced from PubChem (CID 106108110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).