2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C16H16N2O5S — CID 859319

IUPAC2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1cc(NC(=O)CSc2ncccc2C(=O)O)cc(OC)c1
InChIInChI=1S/C16H16N2O5S/c1-22-11-6-10(7-12(8-11)23-2)18-14(19)9-24-15-13(16(20)21)4-3-5-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRQMPKSRMQRUILM-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.53
Rot. Bonds7

About 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 859319) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID859319
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCOc1cc(NC(=O)CSc2ncccc2C(=O)O)cc(OC)c1
InChIInChI=1S/C16H16N2O5S/c1-22-11-6-10(7-12(8-11)23-2)18-14(19)9-24-15-13(16(20)21)4-3-5-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyRQMPKSRMQRUILM-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-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 51319417
2-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174564
2-[2-oxo-2-(2-phenoxyanilino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 45446465
2-[3-(4-benzylpiperidin-1-yl)pyrazin-2-yl]sulfanyl-N-(3,5-dimethoxyphenyl)acetamide
CID 46393622
2-[2-(2-chloroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 757778
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 1432550
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 1174565
2-[(3-methoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 859340
2-[2-(2-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4206792
2-[2-[2-bromo-5-(fluoromethoxy)anilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 118972809
2-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 4130449
N-(3,5-dimethoxyphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
CID 27667349

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 859319) is 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is COc1cc(NC(=O)CSc2ncccc2C(=O)O)cc(OC)c1.
What is the InChIKey of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is RQMPKSRMQRUILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-22-11-6-10(7-12(8-11)23-2)18-14(19)9-24-15-13(16(20)21)4-3-5-17-15/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
2-[2-(3,5-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-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 859319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).