2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid

C12H13NO3S — CID 79213652

IUPAC2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CSc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-13(6-11(14)15)12(16)9-7-17-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyPNMYFDAIVDMTDT-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.42
Rot. Bonds3

About 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid

2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid (PubChem CID 79213652) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
PubChem CID79213652
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CSc2ccccc21
InChIInChI=1S/C12H13NO3S/c1-13(6-11(14)15)12(16)9-7-17-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3,(H,14,15)
InChIKeyPNMYFDAIVDMTDT-UHFFFAOYSA-N
XLogP1.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 124516113
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
2-[[(3R,4R)-1-[(3R)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323974
2-[[(3S,4R)-1-[(3S)-2,3-dihydro-1-benzothiophene-3-carbonyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323975
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
N-(2-chloroethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79212817
N-(2-aminophenyl)-N-methyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213509
3-[2,3-dihydro-1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 79212775
2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993611
N-methyl-N-[4-(methylamino)cyclohexyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213245
N-(2-amino-2-sulfanylideneethyl)-N-cyclopentyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211877

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid (CID 79213652) is 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid is CN(CC(=O)O)C(=O)C1CSc2ccccc21.
What is the InChIKey of 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid?
The InChIKey is PNMYFDAIVDMTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-13(6-11(14)15)12(16)9-7-17-10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid?
2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid has a molecular weight of 251.31 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzothiophene-3-carbonyl(methyl)amino]acetic acid is sourced from PubChem (CID 79213652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).