2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H16N2O5S — CID 757776

IUPAC2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZUJHTHYFLUJHIQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 757776) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID757776
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZUJHTHYFLUJHIQ-UHFFFAOYSA-N
XLogP2.53
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylsulfanyl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 2083057
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2433772
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylpyridine-3-carboxamide
CID 2438676
2-((1-(3,4-Dimethoxyphenethyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid
CID 2938652
2-[(2,5-Dimethoxy-phenylcarbamoyl)-methylsulfanyl]-nicotinic acid
CID 652069
2-[N-ethyl-N-(3,4-methylenedioxyphenyl)amino]-4H-pyrido[3,2-e]-1,3-thiazin-4-one
CID 9840343
2-(pyridin-4-ylmethylsulfanyl)-N-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10453929
N-(3-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093844
N-(4-methoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093961
Ethyl 2-({5-[(4-methoxyanilino)carbonyl]-2-pyridinyl}sulfanyl)acetate
CID 1486211
2-(Methylthio)-N-(3,4,5-trimethoxyphenyl)nicotinamide
CID 2437809
2-{1-[4-(Difluoromethoxy)phenyl]-2,5-dioxoazolidin-3-ylthio}pyridine-3-carboxy lic acid
CID 2937645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 757776) is 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is COc1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is ZUJHTHYFLUJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-12-6-5-10(8-13(12)23-2)18-14(19)9-24-15-11(16(20)21)4-3-7-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 348.38 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 757776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).