4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid

C15H14N2O3S — CID 63650192

IUPAC4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1ccccc1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C15H14N2O3S/c18-14(10-21-9-11-4-2-1-3-5-11)17-12-6-7-16-13(8-12)15(19)20/h1-8H,9-10H2,(H,19,20)(H,16,17,18)
InChIKeyMYKSEOSRSVLONR-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.65
Rot. Bonds6

About 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid

4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid (PubChem CID 63650192) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
PubChem CID63650192
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid
SMILESO=C(CSCc1ccccc1)Nc1ccnc(C(=O)O)c1
InChIInChI=1S/C15H14N2O3S/c18-14(10-21-9-11-4-2-1-3-5-11)17-12-6-7-16-13(8-12)15(19)20/h1-8H,9-10H2,(H,19,20)(H,16,17,18)
InChIKeyMYKSEOSRSVLONR-UHFFFAOYSA-N
XLogP2.65
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-phenylacetamide
CID 584914
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651197
4-(3-phenylpropanoylamino)pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167945350
2-benzylsulfanyl-N-pyrimidin-2-ylacetamide
CID 4167092
2-benzylsulfanyl-N-naphthalen-2-ylacetamide
CID 2558119
2-[(3-chlorophenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 27700031
2-benzylsulfanyl-N-[4-[2-[4-[(2-benzylsulfanylacetyl)amino]phenyl]pyrimidin-5-yl]phenyl]acetamide
CID 4176805
N-[3-(benzimidazol-1-ylmethyl)phenyl]-2-benzylsulfanylacetamide
CID 166200570
4-[3-(2-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63651301
methyl 7-[(2-benzylsulfanylacetyl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779286
2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922450
4-[3-(4-methylphenyl)propanoylamino]pyridine-2-carboxylic acid
CID 63650622

Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid (CID 63650192) is 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid is O=C(CSCc1ccccc1)Nc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid?
The InChIKey is MYKSEOSRSVLONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-14(10-21-9-11-4-2-1-3-5-11)17-12-6-7-16-13(8-12)15(19)20/h1-8H,9-10H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid?
4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzylsulfanylacetyl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 63650192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).