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

C17H21NO4S — CID 14144569

IUPACdiethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccsc1
InChIInChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-7-8-23-9-12/h7-9,15,18H,5-6H2,1-4H3
InChIKeyWLXKFNKHXXUUJH-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.11
Rot. Bonds5

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

diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 14144569) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID14144569
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Namediethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccsc1
InChIInChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-7-8-23-9-12/h7-9,15,18H,5-6H2,1-4H3
InChIKeyWLXKFNKHXXUUJH-UHFFFAOYSA-N
XLogP3.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 14144569) is diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccsc1.
What is the InChIKey of diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WLXKFNKHXXUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-5-21-16(19)13-10(3)18-11(4)14(17(20)22-6-2)15(13)12-7-8-23-9-12/h7-9,15,18H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 335.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-thiophen-3-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 14144569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).