ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

C23H22N2O5S — CID 4872550

IUPACethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3
InChIKeySLWMRERIVVOKDC-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.02
Rot. Bonds8

About ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 4872550) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
PubChem CID4872550
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC Nameethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)C1c1ccco1
InChIInChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3
InChIKeySLWMRERIVVOKDC-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate (CID 4872550) is ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(SCC(=O)OCc2ccccc2)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is SLWMRERIVVOKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-3-28-23(27)20-15(2)25-22(17(12-24)21(20)18-10-7-11-29-18)31-14-19(26)30-13-16-8-5-4-6-9-16/h4-11,21,25H,3,13-14H2,1-2H3.
What are the key properties of ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-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 ethyl 5-cyano-4-(furan-2-yl)-2-methyl-6-(2-oxo-2-phenylmethoxyethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 4872550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).