2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H13NO3S — CID 859340

IUPAC2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cccc(CSc2ncccc2C(=O)O)c1
InChIInChI=1S/C14H13NO3S/c1-18-11-5-2-4-10(8-11)9-19-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyYWAQFUUHIDYNCK-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.08
Rot. Bonds5

About 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 859340) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID859340
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1cccc(CSc2ncccc2C(=O)O)c1
InChIInChI=1S/C14H13NO3S/c1-18-11-5-2-4-10(8-11)9-19-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeyYWAQFUUHIDYNCK-UHFFFAOYSA-N
XLogP3.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 4249714
2-[(6-methoxy-2-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 63992161
2-benzylsulfanyl-N-(2,5-dimethoxyphenyl)pyridine-3-carboxamide
CID 10339739
2-[(3-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 63615083
2-[(5-methyl-3-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 102880277
4-bromo-2-[(3-methoxyphenyl)methylsulfanyl]benzoic acid
CID 115381797
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
N-[(3-methoxyphenyl)methyl]-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 9112314
2-(2-phenoxyethylsulfanyl)pyridine-3-carboxylic acid
CID 43238191
2-[(2,4-diethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10688093
2-(2-pyridin-3-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 63265060

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 859340) is 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is COc1cccc(CSc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is YWAQFUUHIDYNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-11-5-2-4-10(8-11)9-19-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 859340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).