diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H27NO7S — CID 34257471

IUPACdiethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C25H27NO7S/c1-6-31-24(28)20-14(3)26-15(4)21(25(29)32-7-2)22(20)16-10-11-17(18(13-16)30-5)33-23(27)19-9-8-12-34-19/h8-13,22,26H,6-7H2,1-5H3
InChIKeyOCAXCLOWUUXLDO-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.34
Rot. Bonds8

About diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 34257471) has the molecular formula C25H27NO7S and a molecular weight of 485.56 g/mol. Its IUPAC name is diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID34257471
Molecular FormulaC25H27NO7S
Molecular Weight485.56 g/mol
Exact Mass485.15
IUPAC Namediethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2cccs2)c(OC)c1
InChIInChI=1S/C25H27NO7S/c1-6-31-24(28)20-14(3)26-15(4)21(25(29)32-7-2)22(20)16-10-11-17(18(13-16)30-5)33-23(27)19-9-8-12-34-19/h8-13,22,26H,6-7H2,1-5H3
InChIKeyOCAXCLOWUUXLDO-UHFFFAOYSA-N
XLogP4.34
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-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

Related Compounds

2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41300792
dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
dimethyl 4-[4-(furan-2-carbonyloxy)-3-methoxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34256749
ethyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2880959
[4-[(E)-(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 6910086
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
ethyl (4S)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 803073
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963
diethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 51057450
ethyl 4-(3,4-dimethoxyphenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 139230181
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3753643

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 34257471) is diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC(=O)c2cccs2)c(OC)c1.
What is the InChIKey of diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is OCAXCLOWUUXLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7S/c1-6-31-24(28)20-14(3)26-15(4)21(25(29)32-7-2)22(20)16-10-11-17(18(13-16)30-5)33-23(27)19-9-8-12-34-19/h8-13,22,26H,6-7H2,1-5H3.
What are the key properties of diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 485.56 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-methoxy-4-(thiophene-2-carbonyloxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 34257471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).