(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid

C14H15NO3S — CID 55012835

IUPAC(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-8(2)12(14(17)18)15-13(16)10-7-19-11-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyKWFJCNUNHBPEAT-LBPRGKRZSA-N
MW277.34 g/mol
LogP2.74
Rot. Bonds4

About (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid

(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid (PubChem CID 55012835) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
PubChem CID55012835
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1csc2ccccc12)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-8(2)12(14(17)18)15-13(16)10-7-19-11-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1
InChIKeyKWFJCNUNHBPEAT-LBPRGKRZSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-3,3-dimethylbutan-2-yl]-1-benzothiophene-3-carboxamide
CID 1246729
N-(1-bromopropan-2-yl)-1-benzothiophene-3-carboxamide
CID 114310766
N-[(1S)-1-pyridin-2-ylethyl]-1-benzothiophene-3-carboxamide
CID 25343199
N-[1-[(2,3-dioxopiperidin-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-3-carboxamide
CID 138731723
2-[(4,5-dimethylthiophene-3-carbonyl)amino]-3-methylbutanoic acid
CID 84557828
N-[(2S)-2-hydroxypropyl]-1-benzothiophene-3-carboxamide
CID 83030979
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
N-(3-hydroxy-2-methylbutan-2-yl)-1-benzothiophene-3-carboxamide
CID 115884348
N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
CID 103578886
N-(3-amino-2-methylpropyl)-1-benzothiophene-3-carboxamide
CID 115271656
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-1-benzothiophene-3-carboxamide
CID 112836896
N-(2-hydroxy-4-methylpentyl)-1-benzothiophene-3-carboxamide
CID 103770892

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid (CID 55012835) is (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1csc2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid?
The InChIKey is KWFJCNUNHBPEAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8(2)12(14(17)18)15-13(16)10-7-19-11-6-4-3-5-9(10)11/h3-8,12H,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid?
(2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid has a molecular weight of 277.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzothiophene-3-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 55012835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).