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

C28H25N3O4S — CID 661439

IUPACethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-14-9-15-35-22)20(16-29)27(31-26(25)19-11-5-4-6-12-19)36-17-23(32)30-21-13-8-7-10-18(21)2/h4-15,24,31H,3,17H2,1-2H3,(H,30,32)
InChIKeyLSGHYHPCJQMZLI-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.36
Rot. Bonds8

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

ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 661439) 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-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
PubChem CID661439
Molecular FormulaC28H25N3O4S
Molecular Weight499.59 g/mol
Exact Mass499.16
IUPAC Nameethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1
InChIInChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-14-9-15-35-22)20(16-29)27(31-26(25)19-11-5-4-6-12-19)36-17-23(32)30-21-13-8-7-10-18(21)2/h4-15,24,31H,3,17H2,1-2H3,(H,30,32)
InChIKeyLSGHYHPCJQMZLI-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate (CID 661439) is ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-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-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccccc2C)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LSGHYHPCJQMZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O4S/c1-3-34-28(33)25-24(22-14-9-15-35-22)20(16-29)27(31-26(25)19-11-5-4-6-12-19)36-17-23(32)30-21-13-8-7-10-18(21)2/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-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-(furan-2-yl)-6-[2-(2-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-(2-methylanilino)-2-oxoethyl]sulfanyl-2-phenyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 661439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).