2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid

C13H16N2O4S — CID 107434042

IUPAC2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)C1CCCc2sccc21
InChIInChI=1S/C13H16N2O4S/c14-11(16)6-15(7-12(17)18)13(19)9-2-1-3-10-8(9)4-5-20-10/h4-5,9H,1-3,6-7H2,(H2,14,16)(H,17,18)
InChIKeyNUKWUYKGLMCUCU-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.57
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid

2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid (PubChem CID 107434042) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
PubChem CID107434042
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)C1CCCc2sccc21
InChIInChI=1S/C13H16N2O4S/c14-11(16)6-15(7-12(17)18)13(19)9-2-1-3-10-8(9)4-5-20-10/h4-5,9H,1-3,6-7H2,(H2,14,16)(H,17,18)
InChIKeyNUKWUYKGLMCUCU-UHFFFAOYSA-N
XLogP0.57
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
N-(2-bromoethyl)-N-cyclobutyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 102873252
N-(cyanomethyl)-N-prop-2-ynyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 114208823
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 113476112
N-(5-hydroxypentyl)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 107202233
N-ethyl-N-(piperidin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxamide
CID 106629361
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105110985
2-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-en-1-one
CID 105113140
2-[(2-amino-2-oxoethyl)-(2,3-dihydro-1-benzofuran-3-carbonyl)amino]acetic acid
CID 107434626
2-[2-methylpropyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 65065018
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetic acid
CID 79284180
4,4,4-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-one
CID 105106892

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid (CID 107434042) is 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)C1CCCc2sccc21.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid?
The InChIKey is NUKWUYKGLMCUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c14-11(16)6-15(7-12(17)18)13(19)9-2-1-3-10-8(9)4-5-20-10/h4-5,9H,1-3,6-7H2,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid?
2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-(4,5,6,7-tetrahydro-1-benzothiophene-4-carbonyl)amino]acetic acid is sourced from PubChem (CID 107434042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).