5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

C15H12N2O5S — CID 708008

IUPAC5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1ccccn1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C15H12N2O5S/c18-12(8-23-13-3-1-2-4-16-13)17-11-6-9(14(19)20)5-10(7-11)15(21)22/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeySCQNINCLAWKPTM-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.21
Rot. Bonds6

About 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid

5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 708008) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID708008
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
SMILESO=C(CSc1ccccn1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C15H12N2O5S/c18-12(8-23-13-3-1-2-4-16-13)17-11-6-9(14(19)20)5-10(7-11)15(21)22/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22)
InChIKeySCQNINCLAWKPTM-UHFFFAOYSA-N
XLogP2.21
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670646
N-(3,4-dichlorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 670571
N-(4-tert-butylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 2747614
N-(3-acetamidophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 882650
N-pyridin-2-yl-2-pyridin-2-ylsulfanylacetamide
CID 687330
N-(3,4-difluorophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 763188
N-[4-(dimethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 2964221
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
N-[4-(diethylamino)phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 16530316
2-pyridin-2-ylsulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 3911051
N-(2-methylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7027156
N-(3-piperidin-1-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 7753229

Frequently Asked Questions

What is the IUPAC name of 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid (CID 708008) is 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is O=C(CSc1ccccn1)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is SCQNINCLAWKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c18-12(8-23-13-3-1-2-4-16-13)17-11-6-9(14(19)20)5-10(7-11)15(21)22/h1-7H,8H2,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid?
5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-pyridin-2-ylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 708008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).