1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid

C13H14N2O2S — CID 19781739

IUPAC1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid
SMILESCSc1cccc(NN2C=CC=C(C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O2S/c1-18-12-6-2-5-11(8-12)14-15-7-3-4-10(9-15)13(16)17/h2-8,14H,9H2,1H3,(H,16,17)
InChIKeyCQOKTMIOECNUBB-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.58
Rot. Bonds4

About 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid

1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid (PubChem CID 19781739) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid
PubChem CID19781739
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid
SMILESCSc1cccc(NN2C=CC=C(C(=O)O)C2)c1
InChIInChI=1S/C13H14N2O2S/c1-18-12-6-2-5-11(8-12)14-15-7-3-4-10(9-15)13(16)17/h2-8,14H,9H2,1H3,(H,16,17)
InChIKeyCQOKTMIOECNUBB-UHFFFAOYSA-N
XLogP2.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluoroanilino)-2H-pyridine-3-carboxylic acid
CID 19781663
1-anilino-2H-pyridine-3-carboxylic acid
CID 19781656
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxamide
CID 19781668
1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxamide
CID 19781721
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-3-carboxylic acid
CID 19781722
1-(3-methylsulfanylanilino)-2H-pyridine-5-carboxylic acid
CID 53959591
1-[3,5-bis(methylsulfanyl)anilino]-2H-pyridine-5-carboxylic acid
CID 54256104
1-(3-methylsulfanylanilino)-2H-pyridine-5-carboxamide
CID 54326995
1-anilino-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 174825962
4-(3-Aminophenyl)sulfanyl-2-methylbut-2-enoic acid
CID 79134286
(Z)-2-methyl-4-(3-methylsulfanylanilino)but-2-enoic acid
CID 103231448
2-[(3-Methylsulfanylanilino)methyl]prop-2-enoic acid
CID 103231470

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid (CID 19781739) is 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid is CSc1cccc(NN2C=CC=C(C(=O)O)C2)c1.
What is the InChIKey of 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid?
The InChIKey is CQOKTMIOECNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-18-12-6-2-5-11(8-12)14-15-7-3-4-10(9-15)13(16)17/h2-8,14H,9H2,1H3,(H,16,17).
What are the key properties of 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid?
1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylanilino)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 19781739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).