2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C16H14N3O4S- — CID 4249570

IUPAC2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncccc2C(=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-10(20)18-11-4-6-12(7-5-11)19-14(21)9-24-15-13(16(22)23)3-2-8-17-15/h2-8H,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1
InChIKeyNHDUJKFEUUTJHE-UHFFFAOYSA-M
MW344.37 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 4249570) has the molecular formula C16H14N3O4S- and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID4249570
Molecular FormulaC16H14N3O4S-
Molecular Weight344.37 g/mol
Exact Mass344.07
IUPAC Name2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)CSc2ncccc2C(=O)[O-])cc1
InChIInChI=1S/C16H15N3O4S/c1-10(20)18-11-4-6-12(7-5-11)19-14(21)9-24-15-13(16(22)23)3-2-8-17-15/h2-8H,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1
InChIKeyNHDUJKFEUUTJHE-UHFFFAOYSA-M
XLogP1.13
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 72703544
2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 2371854
2-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 6951970
potassium 2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 72703945
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 2403044
2-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 859319
2-[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 11881762
2-[(3-amino-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 43300867
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435
methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 42965935
2-[(2-pyrimidin-2-ylsulfanylacetyl)amino]benzoate
CID 4070363
2-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 4526009

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 4249570) is 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)CSc2ncccc2C(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is NHDUJKFEUUTJHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O4S/c1-10(20)18-11-4-6-12(7-5-11)19-14(21)9-24-15-13(16(22)23)3-2-8-17-15/h2-8H,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)/p-1.
What are the key properties of 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 4249570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).