benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O5S — CID 2941034

IUPACbenzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C23H22N2O5S/c1-3-28-19(26)14-31-22-17(12-24)21(18-10-7-11-29-18)20(15(2)25-22)23(27)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3
InChIKeyZBKXZQRMXFIQIG-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.02
Rot. Bonds8

About benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate

benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 2941034) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID2941034
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Namebenzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C23H22N2O5S/c1-3-28-19(26)14-31-22-17(12-24)21(18-10-7-11-29-18)20(15(2)25-22)23(27)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3
InChIKeyZBKXZQRMXFIQIG-UHFFFAOYSA-N
XLogP4.02
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

Cambridge id 5691179
CID 2862223
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-propyl-4H-pyran-3-carboxylate
CID 3160917
ethyl 6-amino-5-cyano-4-(furan-2-yl)-2-phenyl-4H-pyran-3-carboxylate
CID 662548
6-benzylsulfanyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 2855537
Benzyl {[3-cyano-4-(5-methylfuran-2-yl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
CID 3128172
benzyl 2-amino-5-cyano-4-(3-furyl)-6-methyl-4H-thiopyran-3-carboxylate
CID 3239947
Cambridge id 5691168
CID 2862214
2-Methoxyethyl 6-{[2-(tert-butylamino)-2-oxoethyl]sulfanyl}-5-cyano-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 661453
4-(Furan-2-yl)-5-oxo-2-((2-oxo-2-phenylethyl)thio)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661645
4-(Furan-2-yl)-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 661658
5-Acetyl-2-{[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl}-4-(furan-2-YL)-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 2862219
4-(2-Furyl)-7,7-dimethyl-2-{[2-(4-methylphenyl)-2-oxoethyl]thio}-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 2951764

Frequently Asked Questions

What is the IUPAC name of benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 2941034) is benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZBKXZQRMXFIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-19(26)14-31-22-17(12-24)21(18-10-7-11-29-18)20(15(2)25-22)23(27)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3.
What are the key properties of benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate?
benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 2941034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).