diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate

C23H23NO6S — CID 2976958

IUPACdiethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO6S/c1-3-27-22(25)17-12-24(11-16-6-5-9-31-16)13-18(23(26)28-4-2)21(17)15-7-8-19-20(10-15)30-14-29-19/h5-10,12-13,21H,3-4,11,14H2,1-2H3
InChIKeyCQVJSIJRIMBFNC-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.97
Rot. Bonds7

About diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate

diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2976958) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2976958
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Namediethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H23NO6S/c1-3-27-22(25)17-12-24(11-16-6-5-9-31-16)13-18(23(26)28-4-2)21(17)15-7-8-19-20(10-15)30-14-29-19/h5-10,12-13,21H,3-4,11,14H2,1-2H3
InChIKeyCQVJSIJRIMBFNC-UHFFFAOYSA-N
XLogP3.97
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256229
diethyl 4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1073352
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
diethyl 1-(1,3-benzodioxol-4-ylmethyl)-4-(4-hydroxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 71552788
dimethyl 4-(1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 758729
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
diethyl 4-(6-bromo-1,3-benzodioxol-5-yl)-1-methyl-4H-pyridine-3,5-dicarboxylate
CID 1094567
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 702568
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate (CID 2976958) is diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2cccs2)C=C(C(=O)OCC)C1c1ccc2c(c1)OCO2.
What is the InChIKey of diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is CQVJSIJRIMBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-3-27-22(25)17-12-24(11-16-6-5-9-31-16)13-18(23(26)28-4-2)21(17)15-7-8-19-20(10-15)30-14-29-19/h5-10,12-13,21H,3-4,11,14H2,1-2H3.
What are the key properties of diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate?
diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1,3-benzodioxol-5-yl)-1-(thiophen-2-ylmethyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2976958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).