2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C15H13NO4S — CID 3474318

IUPAC2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(C=O)cc1CSc1ncccc1C(=O)O
InChIInChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyBFVCQFSXFVYHBP-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.89
Rot. Bonds6

About 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 3474318) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID3474318
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESCOc1ccc(C=O)cc1CSc1ncccc1C(=O)O
InChIInChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19)
InChIKeyBFVCQFSXFVYHBP-UHFFFAOYSA-N
XLogP2.89
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Methoxy-3-[(pyridin-2-ylsulfanyl)methyl]benzaldehyde
CID 673663
[2-(4-Methoxyphenyl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2358127
(5-Acetyl-2-methoxyphenyl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 2539690
(5-Acetyl-2-ethoxyphenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2511304
(4-Methoxycarbonylphenyl) 2-methylsulfanylpyridine-3-carboxylate
CID 926608
1-{4-Methoxy-3-[(2-pyridylthio)methyl]phenyl}ethan-1-one
CID 2803526
3-(Methoxycarbonyl)benzyl 2-(methylthio)nicotinate
CID 2468257
3,5-Dimethyl-4-[(pyridin-3-yl)methoxy]benzoic acid
CID 16769933
2-((2-(3,4-Dihydroxyphenyl)-2-oxoethyl)thio)nicotinic acid
CID 15942983
6-(3-Methoxyphenyl)sulfanylpyridine-3-carboxylic acid
CID 28401377
2-(2,5-Dimethoxyphenylthio)pyridine-3-carboxylic acid
CID 2801047
2-(((Furan-2-yl)methyl)sulfanyl)pyridine-3-carboxylic acid
CID 17605191

Frequently Asked Questions

What is the IUPAC name of 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 3474318) is 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is COc1ccc(C=O)cc1CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is BFVCQFSXFVYHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c1-20-13-5-4-10(8-17)7-11(13)9-21-14-12(15(18)19)3-2-6-16-14/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formyl-2-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 3474318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).