methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C19H19NO3S — CID 138593743

IUPACmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-10-16(12(3)21)18(17(11(2)20-10)19(22)23-4)14-9-24-15-8-6-5-7-13(14)15/h5-9,18,20H,1-4H3
InChIKeyXXTPFORYOXDTTF-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.90
Rot. Bonds3

About methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593743) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593743
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Namemethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12
InChIInChI=1S/C19H19NO3S/c1-10-16(12(3)21)18(17(11(2)20-10)19(22)23-4)14-9-24-15-8-6-5-7-13(14)15/h5-9,18,20H,1-4H3
InChIKeyXXTPFORYOXDTTF-UHFFFAOYSA-N
XLogP3.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Related Compounds

Dimethyl 2,6-dimethyl-4-(3-ME-2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 698099
Ethyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
CID 2859008
Methyl 2-methyl-5-oxo-7-(thiophen-2-yl)-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2894685
Methyl 2-methyl-4-[5-methyl-2-(methylthio)-3-thienyl]-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2909439
Ethyl 2-methyl-5-oxo-4,7-di(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3146836
2-methylpropyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2906322
Propyl 2-methyl-5-oxo-4-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 651766
Bis(prop-2-enyl) 2,6-dimethyl-4-(4-phenylthiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46227530
4-Benzo[b]thien-3-yl-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid, diethyl ester
CID 13826845
Methyl 2-methyl-5-oxo-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2859408
Methyl 2-methyl-5-oxo-7-(2-thienyl)-4-[4-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2898375
Cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2917059

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593743) is methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2ccccc12.
What is the InChIKey of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is XXTPFORYOXDTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-10-16(12(3)21)18(17(11(2)20-10)19(22)23-4)14-9-24-15-8-6-5-7-13(14)15/h5-9,18,20H,1-4H3.
What are the key properties of methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).