(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid

C14H14FNO3S — CID 107564702

IUPAC(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C14H14FNO3S/c1-2-3-10(14(18)19)16-13(17)12-7-8-6-9(15)4-5-11(8)20-12/h4-7,10H,2-3H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyGBSXYTPBTCJFOW-JTQLQIEISA-N
MW295.33 g/mol
LogP3.02
Rot. Bonds5

About (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid

(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (PubChem CID 107564702) has the molecular formula C14H14FNO3S and a molecular weight of 295.33 g/mol. Its IUPAC name is (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
PubChem CID107564702
Molecular FormulaC14H14FNO3S
Molecular Weight295.33 g/mol
Exact Mass295.07
IUPAC Name(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1cc2cc(F)ccc2s1)C(=O)O
InChIInChI=1S/C14H14FNO3S/c1-2-3-10(14(18)19)16-13(17)12-7-8-6-9(15)4-5-11(8)20-12/h4-7,10H,2-3H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyGBSXYTPBTCJFOW-JTQLQIEISA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-1-benzothiophen-2-yl)-2-methylpentan-1-one
CID 107891211
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
CID 107144524
5-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43391475
4-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 80539107
(2S)-2-[[2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695280
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
[2-oxo-2-(pentan-2-ylamino)ethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 46815655
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
N-(2-amino-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119627888
2-[(2-bromo-4-fluorobenzoyl)amino]pentanoic acid
CID 43630288
ethyl 5-fluoro-1-benzothiophene-2-carboxylate
CID 23261724

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid (CID 107564702) is (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1cc2cc(F)ccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
The InChIKey is GBSXYTPBTCJFOW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14FNO3S/c1-2-3-10(14(18)19)16-13(17)12-7-8-6-9(15)4-5-11(8)20-12/h4-7,10H,2-3H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid?
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid has a molecular weight of 295.33 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107564702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).