2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid

C14H13NO3S — CID 61300099

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(CSc2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C14H13NO3S/c1-18-12-4-2-10(3-5-12)9-19-13-8-11(14(16)17)6-7-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeySOKLAQMPHWRJCY-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.08
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 61300099) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID61300099
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(CSc2cc(C(=O)O)ccn2)cc1
InChIInChI=1S/C14H13NO3S/c1-18-12-4-2-10(3-5-12)9-19-13-8-11(14(16)17)6-7-15-13/h2-8H,9H2,1H3,(H,16,17)
InChIKeySOKLAQMPHWRJCY-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 61300099) is 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid is COc1ccc(CSc2cc(C(=O)O)ccn2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is SOKLAQMPHWRJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c1-18-12-4-2-10(3-5-12)9-19-13-8-11(14(16)17)6-7-15-13/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-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-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61300099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).