(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid

C15H17NO3S — CID 107144524

IUPAC(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H17NO3S/c1-2-3-7-11(15(18)19)16-14(17)13-9-10-6-4-5-8-12(10)20-13/h4-6,8-9,11H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyPVSVYKXJJKPRMF-NSHDSACASA-N
MW291.37 g/mol
LogP3.27
Rot. Bonds6

About (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid

(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid (PubChem CID 107144524) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
PubChem CID107144524
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C15H17NO3S/c1-2-3-7-11(15(18)19)16-14(17)13-9-10-6-4-5-8-12(10)20-13/h4-6,8-9,11H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyPVSVYKXJJKPRMF-NSHDSACASA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189
(2S)-2-(1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 107821667
N-(1-aminohexan-2-yl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 119665559
2-(1-benzothiophene-2-carbonylamino)-3-phenylpropanoic acid
CID 70557372
(2S)-2-[(5-fluoro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 107564702
3-[2-(1-benzothiophene-2-carbonylamino)pentanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 154862375
N-(1-cyanobutyl)-1-benzothiophene-2-carboxamide
CID 61407019
(2S)-2-[(5-methylthiophene-2-carbonyl)amino]hexanoic acid
CID 93031784
2-(1-benzothiophene-2-carbonylamino)pentanediamide
CID 143993335
N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43393191
2-[(5-ethylthiophene-2-carbonyl)amino]hexanoic acid
CID 43469771
N-[(2S)-1-cyclopropylidene-1-hydroxy-4-methylpentan-2-yl]-1-benzothiophene-2-carboxamide
CID 71212965

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid (CID 107144524) is (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid is CCCC[C@H](NC(=O)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid?
The InChIKey is PVSVYKXJJKPRMF-NSHDSACASA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-3-7-11(15(18)19)16-14(17)13-9-10-6-4-5-8-12(10)20-13/h4-6,8-9,11H,2-3,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid?
(2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophene-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 107144524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).