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

C30H32N2O6S — CID 70415718

IUPACdiethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C30H32N2O6S/c1-7-37-29(33)25-17(3)31-18(4)26(30(34)38-8-2)27(25)20-10-9-11-21(14-20)28-32-22(16-39-28)19-12-13-23(35-5)24(15-19)36-6/h9-16,27,31H,7-8H2,1-6H3
InChIKeyIXQRUCOZUGTXRC-UHFFFAOYSA-N
MW548.66 g/mol
LogP5.86
Rot. Bonds9

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

diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70415718) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70415718
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Namediethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1
InChIInChI=1S/C30H32N2O6S/c1-7-37-29(33)25-17(3)31-18(4)26(30(34)38-8-2)27(25)20-10-9-11-21(14-20)28-32-22(16-39-28)19-12-13-23(35-5)24(15-19)36-6/h9-16,27,31H,7-8H2,1-6H3
InChIKeyIXQRUCOZUGTXRC-UHFFFAOYSA-N
XLogP5.86
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70415718) is diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(-c2nc(-c3ccc(OC)c(OC)c3)cs2)c1.
What is the InChIKey of diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IXQRUCOZUGTXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-7-37-29(33)25-17(3)31-18(4)26(30(34)38-8-2)27(25)20-10-9-11-21(14-20)28-32-22(16-39-28)19-12-13-23(35-5)24(15-19)36-6/h9-16,27,31H,7-8H2,1-6H3.
What are the key properties of diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 548.66 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70415718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).