sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate

C27H26NNaO3S — CID 145293193

IUPACsodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CCCC(C)C4)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H27NO3S.Na/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26;/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30);/q;+1/p-1
InChIKeyFBLMICAPDOTMST-UHFFFAOYSA-M
MW467.57 g/mol
LogP3.06
Rot. Bonds4

About sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate (PubChem CID 145293193) has the molecular formula C27H26NNaO3S and a molecular weight of 467.57 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate
PubChem CID145293193
Molecular FormulaC27H26NNaO3S
Molecular Weight467.57 g/mol
Exact Mass467.15
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CCCC(C)C4)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H27NO3S.Na/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26;/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30);/q;+1/p-1
InChIKeyFBLMICAPDOTMST-UHFFFAOYSA-M
XLogP3.06
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate
CID 145293206
5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 145293222
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate
CID 140923672
sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
CID 140923719
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R,2R)-2-methylcyclohexyl]oxyquinoline-4-carboxylic acid
CID 135350924
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
CID 126750942
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate
CID 140923627
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
CID 140923649
5-cyclobutyloxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 166690695
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
CID 129027767
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(2-oxaspiro[3.3]heptan-6-yloxy)quinoline-4-carboxylate
CID 140923621
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582

Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate (CID 145293193) is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC4CCCC(C)C4)ccc(C)c3n2)sc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate?
The InChIKey is FBLMICAPDOTMST-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27NO3S.Na/c1-15-7-6-8-18(13-15)31-22-12-11-16(2)25-24(22)20(27(29)30)14-21(28-25)26-17(3)19-9-4-5-10-23(19)32-26;/h4-5,9-12,14-15,18H,6-8,13H2,1-3H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate is sourced from PubChem (CID 145293193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).