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

C26H31NO3S — CID 138593768

IUPAC(4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCC(C)(C)CC2)C1c1csc2ccccc12
InChIInChI=1S/C26H31NO3S/c1-15-22(17(3)28)24(20-14-31-21-9-7-6-8-19(20)21)23(16(2)27-15)25(29)30-18-10-12-26(4,5)13-11-18/h6-9,14,18,24,27H,10-13H2,1-5H3
InChIKeyPIYQRUHZXZYYFK-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.24
Rot. Bonds4

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

(4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593768) has the molecular formula C26H31NO3S and a molecular weight of 437.61 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID138593768
Molecular FormulaC26H31NO3S
Molecular Weight437.61 g/mol
Exact Mass437.20
IUPAC Name(4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCC(C)(C)CC2)C1c1csc2ccccc12
InChIInChI=1S/C26H31NO3S/c1-15-22(17(3)28)24(20-14-31-21-9-7-6-8-19(20)21)23(16(2)27-15)25(29)30-18-10-12-26(4,5)13-11-18/h6-9,14,18,24,27H,10-13H2,1-5H3
InChIKeyPIYQRUHZXZYYFK-UHFFFAOYSA-N
XLogP6.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-methylpropyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2906322
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
Cyclopentyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2917059
Ethyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3149784
2-(Ethylsulfanyl)ethyl 4-(3-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3149760
Ethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3149766
2-(Ethylsulfanyl)ethyl 4-(2-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3422548
2-Methylpropyl 4-(4-fluorophenyl)-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2916781
2-Phenylethyl 2-methyl-5-oxo-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2872972
Isopropyl 2-methyl-5-oxo-7-phenyl-4-(2-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 2882107
Ethyl 2-methyl-5-oxo-7-phenyl-4-(thiophen-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2938765

Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 138593768) is (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCC(C)(C)CC2)C1c1csc2ccccc12.
What is the InChIKey of (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is PIYQRUHZXZYYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3S/c1-15-22(17(3)28)24(20-14-31-21-9-7-6-8-19(20)21)23(16(2)27-15)25(29)30-18-10-12-26(4,5)13-11-18/h6-9,14,18,24,27H,10-13H2,1-5H3.
What are the key properties of (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
(4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 437.61 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).