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

C15H19NO3S — CID 79213216

IUPAC2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CSc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-15(2,3)12(14(18)19)16-13(17)10-8-20-11-7-5-4-6-9(10)11/h4-7,10,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJHIAEJWJUMZEPK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.49
Rot. Bonds3

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

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid (PubChem CID 79213216) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
PubChem CID79213216
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)C1CSc2ccccc21)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-15(2,3)12(14(18)19)16-13(17)10-8-20-11-7-5-4-6-9(10)11/h4-7,10,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyJHIAEJWJUMZEPK-UHFFFAOYSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-4-methylsulfanylbutanoic acid
CID 79212238
(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N-(4-hydroxypentan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113376574
N-(1-bromobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 114307545
N-[cyano(phenyl)methyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993515
N-(1-aminobutan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214006
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212932
(3S)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 124566921
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(1-bromopentan-3-yl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 113496387
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120547547
N-(2-chloro-4,4-dimethylpentyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 107156979

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid (CID 79213216) is 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)C1CSc2ccccc21)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid?
The InChIKey is JHIAEJWJUMZEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-15(2,3)12(14(18)19)16-13(17)10-8-20-11-7-5-4-6-9(10)11/h4-7,10,12H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid?
2-(2,3-dihydro-1-benzothiophene-3-carbonylamino)-3,3-dimethylbutanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.49, 3 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-3-carbonylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 79213216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).