3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H27NO6S — CID 19857286

IUPAC3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCc2ccco2)NC(C)=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C24H27NO6S/c1-5-30-24(27)22-19(14-32-13-18-10-7-11-31-18)25-15(2)20(23(26)29-4)21(22)16-8-6-9-17(12-16)28-3/h6-12,21,25H,5,13-14H2,1-4H3
InChIKeyWNNIIDAAQPPZPC-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.17
Rot. Bonds9

About 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19857286) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19857286
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CSCc2ccco2)NC(C)=C(C(=O)OC)C1c1cccc(OC)c1
InChIInChI=1S/C24H27NO6S/c1-5-30-24(27)22-19(14-32-13-18-10-7-11-31-18)25-15(2)20(23(26)29-4)21(22)16-8-6-9-17(12-16)28-3/h6-12,21,25H,5,13-14H2,1-4H3
InChIKeyWNNIIDAAQPPZPC-UHFFFAOYSA-N
XLogP4.17
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19857286) is 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CSCc2ccco2)NC(C)=C(C(=O)OC)C1c1cccc(OC)c1.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WNNIIDAAQPPZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-5-30-24(27)22-19(14-32-13-18-10-7-11-31-18)25-15(2)20(23(26)29-4)21(22)16-8-6-9-17(12-16)28-3/h6-12,21,25H,5,13-14H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 457.55 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(furan-2-ylmethylsulfanylmethyl)-4-(3-methoxyphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19857286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).