diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C29H30N2O4S — CID 70414237

IUPACdiethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C29H30N2O4S/c1-6-34-28(32)23-17(3)30-18(4)24(29(33)35-7-2)25(23)21-15-11-12-16-22(21)27-31-26(19(5)36-27)20-13-9-8-10-14-20/h8-16,25,30H,6-7H2,1-5H3
InChIKeyTUKWQTLXUPFHCK-UHFFFAOYSA-N
MW502.64 g/mol
LogP6.15
Rot. Bonds7

About diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70414237) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70414237
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC Namediethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C29H30N2O4S/c1-6-34-28(32)23-17(3)30-18(4)24(29(33)35-7-2)25(23)21-15-11-12-16-22(21)27-31-26(19(5)36-27)20-13-9-8-10-14-20/h8-16,25,30H,6-7H2,1-5H3
InChIKeyTUKWQTLXUPFHCK-UHFFFAOYSA-N
XLogP6.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
diethyl 4-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296666
diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414733
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
ethyl 2-(2-methylphenyl)-4-phenyl-1,3-thiazole-5-carboxylate
CID 86277528
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
dimethyl 4-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415150
2-[4-(4-ethylphenyl)-5-methyl-1,3-thiazol-2-yl]aniline
CID 60707088
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955
diethyl 4-(2-methoxy-3-pyridinyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51058185

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 70414237) is diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is TUKWQTLXUPFHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-6-34-28(32)23-17(3)30-18(4)24(29(33)35-7-2)25(23)21-15-11-12-16-22(21)27-31-26(19(5)36-27)20-13-9-8-10-14-20/h8-16,25,30H,6-7H2,1-5H3.
What are the key properties of diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 502.64 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).