2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate

C15H13N2O3S- — CID 6920398

IUPAC2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1cccc(CSc2ccccn2)c1
InChIInChI=1S/C15H14N2O3S/c18-14(19)9-17-15(20)12-5-3-4-11(8-12)10-21-13-6-1-2-7-16-13/h1-8H,9-10H2,(H,17,20)(H,18,19)/p-1
InChIKeyLNHPTGUYBHNLRG-UHFFFAOYSA-M
MW301.35 g/mol
LogP0.85
Rot. Bonds6

About 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate

2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate (PubChem CID 6920398) has the molecular formula C15H13N2O3S- and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate
PubChem CID6920398
Molecular FormulaC15H13N2O3S-
Molecular Weight301.35 g/mol
Exact Mass301.07
IUPAC Name2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1cccc(CSc2ccccn2)c1
InChIInChI=1S/C15H14N2O3S/c18-14(19)9-17-15(20)12-5-3-4-11(8-12)10-21-13-6-1-2-7-16-13/h1-8H,9-10H2,(H,17,20)(H,18,19)/p-1
InChIKeyLNHPTGUYBHNLRG-UHFFFAOYSA-M
XLogP0.85
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(pyridin-2-ylsulfanylmethyl)anilino]methyl]benzamide
CID 71913452
3-(pyrimidin-2-ylsulfanylmethyl)benzohydrazide
CID 63581182
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
CID 2817767
N-(3-phenylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597650
2-chloro-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]propanamide
CID 47002665
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
3-[[4-ethyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 83281747
N-(3,5-dimethylphenyl)-3-(pyrazin-2-ylsulfanylmethyl)benzamide
CID 20597621
2-(2-fluorophenyl)sulfanyl-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]acetamide
CID 52803481
3-[(2-hydroxyphenyl)sulfanylmethyl]benzohydrazide
CID 55213516

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate?
The IUPAC name of 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate (CID 6920398) is 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate.
What is the SMILES notation for 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate?
The canonical SMILES for 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate is O=C([O-])CNC(=O)c1cccc(CSc2ccccn2)c1.
What is the InChIKey of 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate?
The InChIKey is LNHPTGUYBHNLRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14N2O3S/c18-14(19)9-17-15(20)12-5-3-4-11(8-12)10-21-13-6-1-2-7-16-13/h1-8H,9-10H2,(H,17,20)(H,18,19)/p-1.
What are the key properties of 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate?
2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate has a molecular weight of 301.35 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate is sourced from PubChem (CID 6920398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).