diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C21H23NO4S2 — CID 51057911

IUPACdiethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccsc2)s1
InChIInChI=1S/C21H23NO4S2/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)16-8-7-15(28-16)14-9-10-27-11-14/h7-11,19,22H,5-6H2,1-4H3
InChIKeyINBDHHMYUBCTPW-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.84
Rot. Bonds6

About diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 51057911) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID51057911
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC Namediethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccsc2)s1
InChIInChI=1S/C21H23NO4S2/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)16-8-7-15(28-16)14-9-10-27-11-14/h7-11,19,22H,5-6H2,1-4H3
InChIKeyINBDHHMYUBCTPW-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

ethyl (4S)-6-methyl-2-oxo-4-(5-phenylthiophen-2-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810959
diethyl 4-[5-[hydroxy(oxido)amino]thiophen-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21140847
ethyl 2-methyl-5-oxo-4-(5-phenylthiophen-2-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51057318
ethyl (4S)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871390
ethyl (4R)-6-methyl-4-(5-phenylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871387
dimethyl 2,6-dimethyl-4-(5-thiophen-2-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51057606
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
ethyl 2-methyl-5-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 53271415
ethyl 4-(5-ethylthiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 19656376
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
dibenzyl 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227418
ethyl 3-thiophen-3-yl-1H-pyrazole-5-carboxylate
CID 165461517

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 51057911) is diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccsc2)s1.
What is the InChIKey of diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is INBDHHMYUBCTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)16-8-7-15(28-16)14-9-10-27-11-14/h7-11,19,22H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 417.55 g/mol, XLogP of 4.84, 6 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-(5-thiophen-3-ylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 51057911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).