2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

C13H13ClN2O2S — CID 148881498

IUPAC2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCN1CC=C(CSc2ncccc2C(=O)O)C=C1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-16-6-4-9(7-11(16)14)8-19-12-10(13(17)18)3-2-5-15-12/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyPDDYQZBHYUVWCJ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.82
Rot. Bonds4

About 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 148881498) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID148881498
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCN1CC=C(CSc2ncccc2C(=O)O)C=C1Cl
InChIInChI=1S/C13H13ClN2O2S/c1-16-6-4-9(7-11(16)14)8-19-12-10(13(17)18)3-2-5-15-12/h2-5,7H,6,8H2,1H3,(H,17,18)
InChIKeyPDDYQZBHYUVWCJ-UHFFFAOYSA-N
XLogP2.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 746135
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
2-[(1-methyltriazol-4-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107041002
2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 82889436
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-(2-fluoroethylsulfanyl)pyridine-3-carboxylic acid
CID 80700083
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 43238172
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 43385187
2-[2-(3,5-dichloro-N-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 19606018

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid (CID 148881498) is 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is CN1CC=C(CSc2ncccc2C(=O)O)C=C1Cl.
What is the InChIKey of 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is PDDYQZBHYUVWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-16-6-4-9(7-11(16)14)8-19-12-10(13(17)18)3-2-5-15-12/h2-5,7H,6,8H2,1H3,(H,17,18).
What are the key properties of 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 296.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1-methyl-2H-pyridin-4-yl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 148881498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).