ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate

C25H22N4O4S — CID 24597686

IUPACethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc1C
InChIInChI=1S/C25H22N4O4S/c1-3-33-25(32)20-13-17(14-26)24(27-16(20)2)34-15-22(30)29-21-12-8-7-11-19(21)23(31)28-18-9-5-4-6-10-18/h4-13H,3,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyGWEDOWUJTIIKAS-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.42
Rot. Bonds8

About ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate (PubChem CID 24597686) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
PubChem CID24597686
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Nameethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc1C
InChIInChI=1S/C25H22N4O4S/c1-3-33-25(32)20-13-17(14-26)24(27-16(20)2)34-15-22(30)29-21-12-8-7-11-19(21)23(31)28-18-9-5-4-6-10-18/h4-13H,3,15H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyGWEDOWUJTIIKAS-UHFFFAOYSA-N
XLogP4.42
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 18171782
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 17410405
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
ethyl 2-[[2-[(6-benzyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 45032055
2-amino-5-cyano-6-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 36624834
5-cyano-2-methyl-N-phenyl-6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxamide
CID 24675134
ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 2-[[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]benzoate
CID 135552142
2-amino-5-cyano-6-[2-(3-methylbutylamino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 25474181
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 18171664

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate (CID 24597686) is ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is GWEDOWUJTIIKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-3-33-25(32)20-13-17(14-26)24(27-16(20)2)34-15-22(30)29-21-12-8-7-11-19(21)23(31)28-18-9-5-4-6-10-18/h4-13H,3,15H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 474.54 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 24597686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).