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

C15H19NO3S — CID 79212775

IUPAC3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CSc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyGCIWTNVSBYNFSS-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.45
Rot. Bonds5

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

3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 79212775) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID79212775
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CSc2ccccc21
InChIInChI=1S/C15H19NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyGCIWTNVSBYNFSS-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]amino]-2-methylpropanoic acid
CID 124516129
N,N-bis(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79214145
N-(1-aminopropan-2-yl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119584220
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
CID 79213652
N-butyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212256
3-[3,4-dihydro-1H-isochromene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827746
2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 124516113
N-(2-bromoethyl)-N-pentan-3-yl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 80671289
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
N-(3-amino-2,2-dimethylpropyl)-N-propyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79663417
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212817

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid (CID 79212775) is 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1CSc2ccccc21.
What is the InChIKey of 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is GCIWTNVSBYNFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-16(8-10(2)15(18)19)14(17)12-9-20-13-7-5-4-6-11(12)13/h4-7,10,12H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid?
3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 79212775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).