5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

C14H14N2O2S — CID 114409611

IUPAC5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccccc1CSc1nc(C(=O)O)ccc1N
InChIInChI=1S/C14H14N2O2S/c1-9-4-2-3-5-10(9)8-19-13-11(15)6-7-12(16-13)14(17)18/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyCYCYVUNWMVHOOU-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.96
Rot. Bonds4

About 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid

5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (PubChem CID 114409611) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
PubChem CID114409611
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid
SMILESCc1ccccc1CSc1nc(C(=O)O)ccc1N
InChIInChI=1S/C14H14N2O2S/c1-9-4-2-3-5-10(9)8-19-13-11(15)6-7-12(16-13)14(17)18/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyCYCYVUNWMVHOOU-UHFFFAOYSA-N
XLogP2.96
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-6-benzylsulfanylpyridine-2-carboxamide
CID 114409310
5-amino-6-[2-(dimethylamino)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114409789
3-[(2-methylphenyl)methylsulfanyl]quinoxalin-2-amine
CID 102988934
5-amino-6-(2,3-dihydroxypropylsulfanyl)pyridine-2-carboxylic acid
CID 114409765
2-[2-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82295816
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
5-amino-6-(N-ethyl-2-methylanilino)pyridine-2-carboxylic acid
CID 114405133
2-methoxy-6-[(2-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 55112968
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
6-benzyl-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 46861690
6-[[2-(2-methylphenyl)acetyl]amino]pyridine-2-carboxylic acid
CID 63641670

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid (CID 114409611) is 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is Cc1ccccc1CSc1nc(C(=O)O)ccc1N.
What is the InChIKey of 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
The InChIKey is CYCYVUNWMVHOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-9-4-2-3-5-10(9)8-19-13-11(15)6-7-12(16-13)14(17)18/h2-7H,8,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid?
5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid has a molecular weight of 274.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(2-methylphenyl)methylsulfanyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 114409611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).