diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C19H21N3O5S — CID 70471400

IUPACdiethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nsnc12
InChIInChI=1S/C19H21N3O5S/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3
InChIKeyAAPFHDSDQMGXLI-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.02
Rot. Bonds6

About diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70471400) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70471400
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namediethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nsnc12
InChIInChI=1S/C19H21N3O5S/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3
InChIKeyAAPFHDSDQMGXLI-UHFFFAOYSA-N
XLogP2.02
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 4-(2,1,3-benzoxadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70470918
ethyl 4-(2,1,3-benzothiadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70504998
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
3-O-ethyl 5-O-methyl 2-(hydroxymethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 139655403
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2-(hydroxymethyl)-6-methyl-4-[2-[(4-phenyl-1,3-thiazol-2-yl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88647098
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
diethyl 4-(2-hydroxy-3-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 2748276
diethyl 2-(carbamoyloxymethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13131588
3-O-ethyl 5-O-propan-2-yl 2,6-dimethyl-4-quinolin-8-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10620654
diethyl 2-(benzylsulfanylmethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19831142
diethyl 2-methyl-4-phenyl-6-(phenylsulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19857279

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70471400) is diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(CO)=C(C(=O)OCC)C1c1cccc2nsnc12.
What is the InChIKey of diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AAPFHDSDQMGXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-4-26-18(24)14-10(3)20-13(9-23)16(19(25)27-5-2)15(14)11-7-6-8-12-17(11)22-28-21-12/h6-8,15,20,23H,4-5,9H2,1-3H3.
What are the key properties of diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 403.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2,1,3-benzothiadiazol-4-yl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).