2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

C15H15NO3S — CID 61300693

IUPAC2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(C)cc1CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C15H15NO3S/c1-10-3-4-13(19-2)12(7-10)9-20-14-8-11(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyPGCUDLNDHOUKTJ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.39
Rot. Bonds5

About 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (PubChem CID 61300693) has the molecular formula C15H15NO3S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
PubChem CID61300693
Molecular FormulaC15H15NO3S
Molecular Weight289.36 g/mol
Exact Mass289.08
IUPAC Name2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
SMILESCOc1ccc(C)cc1CSc1cc(C(=O)O)ccn1
InChIInChI=1S/C15H15NO3S/c1-10-3-4-13(19-2)12(7-10)9-20-14-8-11(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18)
InChIKeyPGCUDLNDHOUKTJ-UHFFFAOYSA-N
XLogP3.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 61300099
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
3-[(2-methoxy-5-methylphenyl)methyl]benzoic acid
CID 116927115
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
2-(2-hydroxyethylsulfanyl)pyridine-4-carboxylic acid
CID 43409604
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
CID 94779629
2-[(2-methoxy-5-methylphenyl)methoxy]-5-methylbenzoic acid
CID 45447311
2-(thiophen-3-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61301082
2-[(2-methyltetrazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 107041022
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 79772568
2-[(1-propan-2-ylpyrazol-3-yl)methylsulfanyl]pyridine-4-carboxylic acid
CID 64771602
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid (CID 61300693) is 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is COc1ccc(C)cc1CSc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
The InChIKey is PGCUDLNDHOUKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S/c1-10-3-4-13(19-2)12(7-10)9-20-14-8-11(15(17)18)5-6-16-14/h3-8H,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid?
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid has a molecular weight of 289.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methylsulfanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 61300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).