diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

C24H26N2O4S — CID 15050320

IUPACdiethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1cccnc1
InChIInChI=1S/C24H26N2O4S/c1-4-29-23(27)20-16(3)26-19(15-31-18-11-7-6-8-12-18)22(24(28)30-5-2)21(20)17-10-9-13-25-14-17/h6-14,21,26H,4-5,15H2,1-3H3
InChIKeyNMMXKKUGNPKLIZ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.22
Rot. Bonds8

About diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15050320) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15050320
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Namediethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1cccnc1
InChIInChI=1S/C24H26N2O4S/c1-4-29-23(27)20-16(3)26-19(15-31-18-11-7-6-8-12-18)22(24(28)30-5-2)21(20)17-10-9-13-25-14-17/h6-14,21,26H,4-5,15H2,1-3H3
InChIKeyNMMXKKUGNPKLIZ-UHFFFAOYSA-N
XLogP4.22
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 15050320) is diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CSc2ccccc2)=C(C(=O)OCC)C1c1cccnc1.
What is the InChIKey of diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NMMXKKUGNPKLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-4-29-23(27)20-16(3)26-19(15-31-18-11-7-6-8-12-18)22(24(28)30-5-2)21(20)17-10-9-13-25-14-17/h6-14,21,26H,4-5,15H2,1-3H3.
What are the key properties of diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-6-(phenylsulfanylmethyl)-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15050320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).