2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid

C13H11NO5S — CID 63650829

IUPAC2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1csc2ccccc12
InChIInChI=1S/C13H11NO5S/c15-11(16)5-14(6-12(17)18)13(19)9-7-20-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)(H,17,18)
InChIKeyMSFZIUNDQGFQCN-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.51
Rot. Bonds5

About 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid

2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid (PubChem CID 63650829) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
PubChem CID63650829
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)c1csc2ccccc12
InChIInChI=1S/C13H11NO5S/c15-11(16)5-14(6-12(17)18)13(19)9-7-20-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)(H,17,18)
InChIKeyMSFZIUNDQGFQCN-UHFFFAOYSA-N
XLogP1.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzothiophene-3-carbonyl(cyclopropyl)amino]acetic acid
CID 55012787
3-[1-benzothiophene-3-carbonyl(ethyl)amino]-2-methylpropanoic acid
CID 62827586
N-ethyl-N-(3-hydroxypropyl)-1-benzothiophene-3-carboxamide
CID 115771813
N-(2-hydroxyethyl)-N-prop-2-enyl-1-benzothiophene-3-carboxamide
CID 113340648
N-methyl-N-(3-phenylpropyl)-1-benzothiophene-3-carboxamide
CID 112826472
N-butyl-N-(2-hydroxyethyl)-1-benzothiophene-3-carboxamide
CID 54942944
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1-benzothiophene-3-carboxamide
CID 107490860
N-(2-aminoethyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 62682956
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
N-(2-hydroxyethyl)-N-propan-2-yl-1-benzothiophene-3-carboxamide
CID 55013217
N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1-benzothiophene-3-carboxamide
CID 122151930
1-(1-benzothiophen-3-yl)ethanone;N,N-dimethylethanamine
CID 142071955

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid (CID 63650829) is 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)c1csc2ccccc12.
What is the InChIKey of 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid?
The InChIKey is MSFZIUNDQGFQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-11(16)5-14(6-12(17)18)13(19)9-7-20-10-4-2-1-3-8(9)10/h1-4,7H,5-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid?
2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid has a molecular weight of 293.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzothiophene-3-carbonyl(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 63650829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).