2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid

C13H12N2O4S — CID 43388124

IUPAC2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12N2O4S/c16-11(14-7-12(17)18)6-15-13(19)10-5-8-3-1-2-4-9(8)20-10/h1-5H,6-7H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyPSDXATOYSKWMMO-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.83
Rot. Bonds5

About 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid

2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid (PubChem CID 43388124) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
PubChem CID43388124
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H12N2O4S/c16-11(14-7-12(17)18)6-15-13(19)10-5-8-3-1-2-4-9(8)20-10/h1-5H,6-7H2,(H,14,16)(H,15,19)(H,17,18)
InChIKeyPSDXATOYSKWMMO-UHFFFAOYSA-N
XLogP0.83
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286
2-[[2-(thieno[3,2-b]thiophene-5-carbonylamino)acetyl]amino]acetic acid
CID 80733577
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
N-(2-hydroxy-2-methylpropyl)-1-benzothiophene-2-carboxamide
CID 65109783
4-[(1-benzothiophene-2-carbonylamino)methyl]benzoic acid
CID 45302589
N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 24673618
N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid (CID 43388124) is 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)c1cc2ccccc2s1.
What is the InChIKey of 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is PSDXATOYSKWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(14-7-12(17)18)6-15-13(19)10-5-8-3-1-2-4-9(8)20-10/h1-5H,6-7H2,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid?
2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 292.32 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-benzothiophene-2-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 43388124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).