2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid

C26H23NO5S — CID 154697834

IUPAC2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2C(=O)O)C1c1csc2ccccc12
InChIInChI=1S/C26H23NO5S/c1-14-22(16(3)28)24(20-13-33-21-11-7-6-10-19(20)21)23(15(2)27-14)26(31)32-12-17-8-4-5-9-18(17)25(29)30/h4-11,13,24,27H,12H2,1-3H3,(H,29,30)
InChIKeyVKUCDJPUYBZABZ-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.17
Rot. Bonds6

About 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid

2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid (PubChem CID 154697834) has the molecular formula C26H23NO5S and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
PubChem CID154697834
Molecular FormulaC26H23NO5S
Molecular Weight461.54 g/mol
Exact Mass461.13
IUPAC Name2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2C(=O)O)C1c1csc2ccccc12
InChIInChI=1S/C26H23NO5S/c1-14-22(16(3)28)24(20-13-33-21-11-7-6-10-19(20)21)23(15(2)27-14)26(31)32-12-17-8-4-5-9-18(17)25(29)30/h4-11,13,24,27H,12H2,1-3H3,(H,29,30)
InChIKeyVKUCDJPUYBZABZ-UHFFFAOYSA-N
XLogP5.17
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid with MolForge

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Related Compounds

Oxan-4-ylmethyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593787
Benzyl 5-acetyl-4-(5-fluoro-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593790
Benzyl 5-acetyl-4-(1-benzothiophen-3-yl)-6-methyl-2-(trifluoromethyl)-1,4-dihydropyridine-3-carboxylate
CID 138593803
Ethyl 4-[4-(methoxycarbonyl)phenyl]-2-methyl-5-oxo-7-(thiophen-2-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 3934405
Dimethyl 2,6-dimethyl-4-(4-oxothiopyrano[3,2-b][1]benzothiol-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 359766
benzyl 4-(1-benzothiophen-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 68566325
Methyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593743
Cyclopentylmethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593756
2-Methoxyethyl 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593761
(4,4-Dimethylcyclohexyl) 5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593768
Benzyl 5-acetyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 138593778
2,6-Dicyclopropyl-4-(7-methoxycarbonyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 138593783

Frequently Asked Questions

What is the IUPAC name of 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid?
The IUPAC name of 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid (CID 154697834) is 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid.
What is the SMILES notation for 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid?
The canonical SMILES for 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid is CC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2C(=O)O)C1c1csc2ccccc12.
What is the InChIKey of 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid?
The InChIKey is VKUCDJPUYBZABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5S/c1-14-22(16(3)28)24(20-13-33-21-11-7-6-10-19(20)21)23(15(2)27-14)26(31)32-12-17-8-4-5-9-18(17)25(29)30/h4-11,13,24,27H,12H2,1-3H3,(H,29,30).
What are the key properties of 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid?
2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid has a molecular weight of 461.54 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-acetyl-4-(1-benzothiophen-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxymethyl]benzoic acid is sourced from PubChem (CID 154697834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).