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

C31H34N2O4S — CID 54540546

IUPACdiethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(-c2nc(-c3c(C)cc(C)cc3C)cs2)c1
InChIInChI=1S/C31H34N2O4S/c1-8-36-30(34)26-20(6)32-21(7)27(31(35)37-9-2)28(26)22-11-10-12-23(15-22)29-33-24(16-38-29)25-18(4)13-17(3)14-19(25)5/h10-16,26,28H,8-9H2,1-7H3
InChIKeyZCWKSMWWGYYVCV-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.98
Rot. Bonds7

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

diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54540546) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54540546
Molecular FormulaC31H34N2O4S
Molecular Weight530.69 g/mol
Exact Mass530.22
IUPAC Namediethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(-c2nc(-c3c(C)cc(C)cc3C)cs2)c1
InChIInChI=1S/C31H34N2O4S/c1-8-36-30(34)26-20(6)32-21(7)27(31(35)37-9-2)28(26)22-11-10-12-23(15-22)29-33-24(16-38-29)25-18(4)13-17(3)14-19(25)5/h10-16,26,28H,8-9H2,1-7H3
InChIKeyZCWKSMWWGYYVCV-UHFFFAOYSA-N
XLogP6.98
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 4-[3-[4-(3-acetamido-4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54320234
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
dimethyl 2,6-dimethyl-4-[3-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54027591
dimethyl 4-[3-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54542129
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 2,6-dimethyl-4-[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54257523
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
diethyl 4-[2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54385782
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate (CID 54540546) is diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1cccc(-c2nc(-c3c(C)cc(C)cc3C)cs2)c1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZCWKSMWWGYYVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-8-36-30(34)26-20(6)32-21(7)27(31(35)37-9-2)28(26)22-11-10-12-23(15-22)29-33-24(16-38-29)25-18(4)13-17(3)14-19(25)5/h10-16,26,28H,8-9H2,1-7H3.
What are the key properties of diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 530.69 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[3-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54540546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).