3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid

C15H17NO3S — CID 62827586

IUPAC3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1csc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyGCRNRAHEOWOCAL-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.08
Rot. Bonds5

About 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid

3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62827586) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62827586
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1csc2ccccc12
InChIInChI=1S/C15H17NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyGCRNRAHEOWOCAL-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
CID 63650829
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[ethyl-[2-(thiophene-2-carbonyl)benzoyl]amino]-2-methylpropanoic acid
CID 119033249
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
N-(2-cyanopropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 55012555
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
CID 107490860
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955
3-[ethyl-(2-prop-2-enoxybenzoyl)amino]-2-methylpropanoic acid
CID 62825771
3-[ethyl(1H-indole-4-carbonyl)amino]-2-methylpropanoic acid
CID 62827566
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid (CID 62827586) is 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1csc2ccccc12.
What is the InChIKey of 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is GCRNRAHEOWOCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,9-10H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).