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

C18H23NO4S — CID 741915

IUPACdiethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1C
InChIInChI=1S/C18H23NO4S/c1-6-22-17(20)13-11(4)19-12(5)14(18(21)23-7-2)15(13)16-10(3)8-9-24-16/h8-9,15,19H,6-7H2,1-5H3
InChIKeyRZAMWZFIYNLWRM-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.42
Rot. Bonds5

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

diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 741915) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID741915
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Namediethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1C
InChIInChI=1S/C18H23NO4S/c1-6-22-17(20)13-11(4)19-12(5)14(18(21)23-7-2)15(13)16-10(3)8-9-24-16/h8-9,15,19H,6-7H2,1-5H3
InChIKeyRZAMWZFIYNLWRM-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.42
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-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 741915) is diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1sccc1C.
What is the InChIKey of diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RZAMWZFIYNLWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-6-22-17(20)13-11(4)19-12(5)14(18(21)23-7-2)15(13)16-10(3)8-9-24-16/h8-9,15,19H,6-7H2,1-5H3.
What are the key properties of diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 349.45 g/mol, XLogP of 3.42, 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-(3-methylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 741915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).