2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

C13H10N3O3S- — CID 4070363

IUPAC2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESO=C(CSc1ncccn1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C13H11N3O3S/c17-11(8-20-13-14-6-3-7-15-13)16-10-5-2-1-4-9(10)12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/p-1
InChIKeyJATNSTMICLPIJO-UHFFFAOYSA-M
MW288.31 g/mol
LogP0.57
Rot. Bonds5

About 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate

2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (PubChem CID 4070363) has the molecular formula C13H10N3O3S- and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.

Molecular Properties

Compound Name2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
PubChem CID4070363
Molecular FormulaC13H10N3O3S-
Molecular Weight288.31 g/mol
Exact Mass288.04
IUPAC Name2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
SMILESO=C(CSc1ncccn1)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C13H11N3O3S/c17-11(8-20-13-14-6-3-7-15-13)16-10-5-2-1-4-9(10)12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/p-1
InChIKeyJATNSTMICLPIJO-UHFFFAOYSA-M
XLogP0.57
TPSA95.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate 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

2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzamide
CID 2224520
methyl 2-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 901165
2-[(2-sulfanylacetyl)amino]benzoate
CID 59656799
potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 44889777
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]benzoate
CID 4106841
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
zinc bis(2-[(2-phenoxyacetyl)amino]benzoate)
CID 67733128
2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 4249570
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The IUPAC name of 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate (CID 4070363) is 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate.
What is the SMILES notation for 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The canonical SMILES for 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is O=C(CSc1ncccn1)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
The InChIKey is JATNSTMICLPIJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H11N3O3S/c17-11(8-20-13-14-6-3-7-15-13)16-10-5-2-1-4-9(10)12(18)19/h1-7H,8H2,(H,16,17)(H,18,19)/p-1.
What are the key properties of 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate?
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate has a molecular weight of 288.31 g/mol, XLogP of 0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate is sourced from PubChem (CID 4070363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).