ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

C28H25N3O4S — CID 2941157

IUPACethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-10-7-15-35-22)21(16-29)27(31-26(25)19-8-5-4-6-9-19)36-17-23(32)30-20-13-11-18(2)12-14-20/h4-15,24,31H,3,17H2,1-2H3,(H,30,32)
InChIKeySYLYMTXJTLMWLY-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.36
Rot. Bonds8

About ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2941157) has the molecular formula C28H25N3O4S and a molecular weight of 499.59 g/mol. Its IUPAC name is ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID2941157
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Nameethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-10-7-15-35-22)21(16-29)27(31-26(25)19-8-5-4-6-9-19)36-17-23(32)30-20-13-11-18(2)12-14-20/h4-15,24,31H,3,17H2,1-2H3,(H,30,32)
InChIKeySYLYMTXJTLMWLY-UHFFFAOYSA-N
XLogP5.36
TPSA104.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

4-(2-furyl)-2,6-dimethyl-N3,N5-diphenyl-1,4-dihydropyridine-3,5-dicarboxamide
CID 21716122
N-(4-acetylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}acetamide
CID 659988
2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 660029
Ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
CID 661439
5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-6-sulfanylpyridine-3-carboxamide
CID 920217
butyl 4-{[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 1561945
Isopropyl 2-((3-cyano-4-(furan-2-yl)-6-methyl-5-(phenylcarbamoyl)-1,4-dihydropyridin-2-yl)thio)acetate
CID 2833663
butyl 4-{[(2E)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 6162538
5-cyano-6-[[2-(2,3-dimethylanilino)-2-oxoethyl]thio]-4-(2-furanyl)-2-methyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 649782
2-{[3-cyano-4-(furan-2-yl)-5-oxo-1,4,5,6,7,8-hexahydroquinolin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 661618
N-(4-butylphenyl)-2-{[3-cyano-4-(furan-2-yl)-5-hydroxy-4,6,7,8-tetrahydroquinolin-2-yl]sulfanyl}acetamide
CID 661727
Ethyl 4-({[(2-furylmethyl)thio]acetyl}amino)benzoate
CID 678688

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 2941157) is ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SYLYMTXJTLMWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-10-7-15-35-22)21(16-29)27(31-26(25)19-8-5-4-6-9-19)36-17-23(32)30-20-13-11-18(2)12-14-20/h4-15,24,31H,3,17H2,1-2H3,(H,30,32).
What are the key properties of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 499.59 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(furan-2-yl)-6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2941157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).