dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C28H27NO4S — CID 46196559

IUPACdibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2sccc2C)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C28H27NO4S/c1-18-14-15-34-26(18)25-23(27(30)32-16-21-10-6-4-7-11-21)19(2)29-20(3)24(25)28(31)33-17-22-12-8-5-9-13-22/h4-15,25,29H,16-17H2,1-3H3
InChIKeyWQHRFBCFNAQNOQ-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.78
Rot. Bonds7

About dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46196559) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46196559
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Namedibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2sccc2C)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C28H27NO4S/c1-18-14-15-34-26(18)25-23(27(30)32-16-21-10-6-4-7-11-21)19(2)29-20(3)24(25)28(31)33-17-22-12-8-5-9-13-22/h4-15,25,29H,16-17H2,1-3H3
InChIKeyWQHRFBCFNAQNOQ-UHFFFAOYSA-N
XLogP5.78
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46196559) is dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2sccc2C)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WQHRFBCFNAQNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-18-14-15-34-26(18)25-23(27(30)32-16-21-10-6-4-7-11-21)19(2)29-20(3)24(25)28(31)33-17-22-12-8-5-9-13-22/h4-15,25,29H,16-17H2,1-3H3.
What are the key properties of dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 473.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46196559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).