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

C20H21NO3S — CID 138593758

IUPACmethyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1c(C)sc2ccccc12
InChIInChI=1S/C20H21NO3S/c1-10-16(12(3)22)19(17(11(2)21-10)20(23)24-5)18-13(4)25-15-9-7-6-8-14(15)18/h6-9,19,21H,1-5H3
InChIKeyGZQZWANUCJTOAZ-UHFFFAOYSA-N
MW355.46 g/mol
LogP4.21
Rot. Bonds3

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

methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593758) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID138593758
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Namemethyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1c(C)sc2ccccc12
InChIInChI=1S/C20H21NO3S/c1-10-16(12(3)22)19(17(11(2)21-10)20(23)24-5)18-13(4)25-15-9-7-6-8-14(15)18/h6-9,19,21H,1-5H3
InChIKeyGZQZWANUCJTOAZ-UHFFFAOYSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-methyl-4-(3-methyl-1-benzothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2810791
methyl 5-acetyl-4-(5-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138594079
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
CID 154697834
5-methoxycarbonyl-2,6-dimethyl-4-[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]-1,4-dihydropyridine-3-carboxylic acid
CID 13242167
dimethyl 2,6-dimethyl-4-(2-phenyl-1,3-thiazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12942918
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
dimethyl 4-(1H-benzimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 685415
methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
CID 138593801
2-phenylpropan-2-yl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593909
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate (CID 138593758) is methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1c(C)sc2ccccc12.
What is the InChIKey of methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is GZQZWANUCJTOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-10-16(12(3)22)19(17(11(2)21-10)20(23)24-5)18-13(4)25-15-9-7-6-8-14(15)18/h6-9,19,21H,1-5H3.
What are the key properties of methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2,6-dimethyl-4-(2-methyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).