4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid

C14H14FNO3S — CID 80539107

IUPAC4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C14H14FNO3S/c1-8(14(18)19)4-5-16-13(17)12-7-9-6-10(15)2-3-11(9)20-12/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBFMSWFTVIYFCKJ-UHFFFAOYSA-N
MW295.33 g/mol
LogP2.88
Rot. Bonds5

About 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid

4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80539107) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80539107
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Name4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C14H14FNO3S/c1-8(14(18)19)4-5-16-13(17)12-7-9-6-10(15)2-3-11(9)20-12/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyBFMSWFTVIYFCKJ-UHFFFAOYSA-N
XLogP2.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695280
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
5-fluoro-N-[2-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 120830486
5-fluoro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919162
5-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110082
1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
CID 107891211
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
6-fluoro-N-[2-(propan-2-ylamino)ethyl]-1-benzothiophene-2-carboxamide
CID 81105182
5-fluoro-N-[2-(triazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 121177214
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid (CID 80539107) is 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc2cc(F)ccc2s1)C(=O)O.
What is the InChIKey of 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is BFMSWFTVIYFCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-8(14(18)19)4-5-16-13(17)12-7-9-6-10(15)2-3-11(9)20-12/h2-3,6-8H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid?
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 295.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).