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

C13H12FNO3S — CID 54901411

IUPAC2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H12FNO3S/c1-2-15(7-12(16)17)13(18)11-6-8-9(14)4-3-5-10(8)19-11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyMNDIESRQJNFRBZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.59
Rot. Bonds4

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

2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (PubChem CID 54901411) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
PubChem CID54901411
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C13H12FNO3S/c1-2-15(7-12(16)17)13(18)11-6-8-9(14)4-3-5-10(8)19-11/h3-6H,2,7H2,1H3,(H,16,17)
InChIKeyMNDIESRQJNFRBZ-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 134023621
4-fluoro-N-methyl-N-[2-oxo-2-(propylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 17411260
4-fluoro-N-methoxy-N-methyl-1-benzothiophene-2-carboxamide
CID 55028026
2-[ethyl-(3-fluoro-2-methylbenzoyl)amino]acetic acid
CID 122107483
4-fluoro-N-methyl-N-(thiophen-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 38560898
4-fluoro-1-benzothiophene-2-carbonyl chloride
CID 119087029
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
4-fluoro-N-(furan-2-ylmethyl)-N-methyl-1-benzothiophene-2-carboxamide
CID 43002952
4-fluoro-N-(2-hydroxy-3-methylbutyl)-1-benzothiophene-2-carboxamide
CID 115744570
2-[ethyl-(5-ethylthiophene-2-carbonyl)amino]acetic acid
CID 61021518
4-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 51095013
4-fluoro-N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-benzothiophene-2-carboxamide
CID 30752027

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid (CID 54901411) is 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is CCN(CC(=O)O)C(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
The InChIKey is MNDIESRQJNFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-2-15(7-12(16)17)13(18)11-6-8-9(14)4-3-5-10(8)19-11/h3-6H,2,7H2,1H3,(H,16,17).
What are the key properties of 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid?
2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 54901411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).