2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid

C14H17NO3S — CID 43354086

IUPAC2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-8(2)12(14(17)18)15-13(16)11-7-9-5-3-4-6-10(9)19-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAINMWMJKDOJTDZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.93
Rot. Bonds4

About 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid (PubChem CID 43354086) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
PubChem CID43354086
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S/c1-8(2)12(14(17)18)15-13(16)11-7-9-5-3-4-6-10(9)19-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAINMWMJKDOJTDZ-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
N-(3-methyl-1-phenylbutyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18138361
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
N-(1-chloro-4,4-dimethylpentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 106355848
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
CID 43409716
N-[2-methyl-1-(4-propylphenyl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 18272245
N-[4-(2-methylpropanoylamino)phenyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51313014

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid (CID 43354086) is 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)C1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid?
The InChIKey is AINMWMJKDOJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-8(2)12(14(17)18)15-13(16)11-7-9-5-3-4-6-10(9)19-11/h3-6,8,11-12H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid?
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 43354086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).