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

C21H20N2O4S — CID 15050357

IUPACethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H20N2O4S/c1-3-26-21(24)20-17(13-28(25)15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-27-18/h4-11,19,23H,3,13H2,1-2H3
InChIKeyPLSPXPIGSRUEIH-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.39
Rot. Bonds6

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

ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 15050357) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID15050357
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccco1
InChIInChI=1S/C21H20N2O4S/c1-3-26-21(24)20-17(13-28(25)15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-27-18/h4-11,19,23H,3,13H2,1-2H3
InChIKeyPLSPXPIGSRUEIH-UHFFFAOYSA-N
XLogP3.39
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 15050357) is ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(CS(=O)c2ccccc2)NC(C)=C(C#N)C1c1ccco1.
What is the InChIKey of ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PLSPXPIGSRUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-26-21(24)20-17(13-28(25)15-8-5-4-6-9-15)23-14(2)16(12-22)19(20)18-10-7-11-27-18/h4-11,19,23H,3,13H2,1-2H3.
What are the key properties of ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzenesulfinylmethyl)-5-cyano-4-(furan-2-yl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15050357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).