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

C33H29NO4S — CID 46227418

IUPACdibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cc(-c3ccccc3)cs2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C33H29NO4S/c1-22-29(32(35)37-19-24-12-6-3-7-13-24)31(28-18-27(21-39-28)26-16-10-5-11-17-26)30(23(2)34-22)33(36)38-20-25-14-8-4-9-15-25/h3-18,21,31,34H,19-20H2,1-2H3
InChIKeyAIUDLVZBVMKUOQ-UHFFFAOYSA-N
MW535.67 g/mol
LogP7.14
Rot. Bonds8

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

dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 46227418) has the molecular formula C33H29NO4S and a molecular weight of 535.67 g/mol. Its IUPAC name is dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID46227418
Molecular FormulaC33H29NO4S
Molecular Weight535.67 g/mol
Exact Mass535.18
IUPAC Namedibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2cc(-c3ccccc3)cs2)C(C(=O)OCc2ccccc2)=C(C)N1
InChIInChI=1S/C33H29NO4S/c1-22-29(32(35)37-19-24-12-6-3-7-13-24)31(28-18-27(21-39-28)26-16-10-5-11-17-26)30(23(2)34-22)33(36)38-20-25-14-8-4-9-15-25/h3-18,21,31,34H,19-20H2,1-2H3
InChIKeyAIUDLVZBVMKUOQ-UHFFFAOYSA-N
XLogP7.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169451231
3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-(2-phenylethynyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10648294
5-O-benzyl 3-O-methyl 2,6-dimethyl-4-(2-phenyl-1H-imidazol-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11442124
dibenzyl 4-(4-chloro-2-ethyl-1H-imidazol-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11569689
benzyl 5-acetyl-2,6-dimethyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 138593760
benzyl (4S)-6-methyl-4-(3-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 987045
diethyl 2,6-dimethyl-4-(5-phenylfuran-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 988228
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 46227418) is dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2cc(-c3ccccc3)cs2)C(C(=O)OCc2ccccc2)=C(C)N1.
What is the InChIKey of dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AIUDLVZBVMKUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4S/c1-22-29(32(35)37-19-24-12-6-3-7-13-24)31(28-18-27(21-39-28)26-16-10-5-11-17-26)30(23(2)34-22)33(36)38-20-25-14-8-4-9-15-25/h3-18,21,31,34H,19-20H2,1-2H3.
What are the key properties of dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 535.67 g/mol, XLogP of 7.14, 8 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-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 46227418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).