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

C21H23NO4S — CID 90915735

IUPACdiethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1csc2ccccc12
InChIInChI=1S/C21H23NO4S/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)15-11-27-16-10-8-7-9-14(15)16/h7-11,17,19H,5-6H2,1-4H3
InChIKeyWZWMESFWVOZSGQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.48
Rot. Bonds5

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

diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 90915735) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID90915735
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namediethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1csc2ccccc12
InChIInChI=1S/C21H23NO4S/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)15-11-27-16-10-8-7-9-14(15)16/h7-11,17,19H,5-6H2,1-4H3
InChIKeyWZWMESFWVOZSGQ-UHFFFAOYSA-N
XLogP4.48
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169
ethyl 4-(1-benzothiophen-3-yl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 68976459
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
diethyl 4-(3-bromophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 78478429
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
diethyl 2,6-dimethyl-4-(6-methyl-1-oxidopyridin-1-ium-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54224436
ethyl 1-benzothiophene-3-carboxylate
CID 898679
diethyl 4-[2-[[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54385782
diethyl 2-methyl-4-(2-methylphenyl)-6-piperidin-1-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 70607637
diethyl 2,6-dimethyl-4-[2-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]amino]phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54346578
diethyl (4R)-2,6-dimethyl-4-(5-nitrothiophen-2-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 7177289

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 90915735) is diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1csc2ccccc12.
What is the InChIKey of diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WZWMESFWVOZSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-5-25-20(23)17-12(3)22-13(4)18(21(24)26-6-2)19(17)15-11-27-16-10-8-7-9-14(15)16/h7-11,17,19H,5-6H2,1-4H3.
What are the key properties of diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 90915735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).