ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

C25H25N3O6S — CID 4134817

IUPACethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1OC
InChIInChI=1S/C25H25N3O6S/c1-4-34-25(31)22-21(17-10-5-6-11-19(17)33-3)18(13-26)24(28-23(22)30)35-14-20(29)27-15-8-7-9-16(12-15)32-2/h5-12,21-22H,4,14H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyMHBBKYYPBBRVQM-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.20
Rot. Bonds9

About ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate

ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 4134817) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID4134817
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Nameethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1OC
InChIInChI=1S/C25H25N3O6S/c1-4-34-25(31)22-21(17-10-5-6-11-19(17)33-3)18(13-26)24(28-23(22)30)35-14-20(29)27-15-8-7-9-16(12-15)32-2/h5-12,21-22H,4,14H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyMHBBKYYPBBRVQM-UHFFFAOYSA-N
XLogP3.20
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4R)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42485912
acetic acid;methyl 5-cyano-6-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126477283
ethyl (3S,4S)-5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1050742
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814
ethyl (3S,4R)-5-cyano-4-(2-ethoxyphenyl)-2-oxo-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51399389
5-cyano-4-(2-ethoxyphenyl)-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23889716
ethyl 4-(2-chlorophenyl)-5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 2941134
ethyl (3S,4S)-4-(2-chlorophenyl)-5-cyano-2-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 51471451
ethyl (3S,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 41033867
ethyl (3R,4R)-5-cyano-4-(2-iodophenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 40937620
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate (CID 4134817) is ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is CCOC(=O)C1C(=O)NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)C1c1ccccc1OC.
What is the InChIKey of ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is MHBBKYYPBBRVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-4-34-25(31)22-21(17-10-5-6-11-19(17)33-3)18(13-26)24(28-23(22)30)35-14-20(29)27-15-8-7-9-16(12-15)32-2/h5-12,21-22H,4,14H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 495.56 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 4134817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).