sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate

C27H26NNaO4S — CID 140923672

IUPACsodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(O[C@@H](C)C4CCOCC4)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H27NO4S.Na/c1-15-8-9-22(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-23(19)33-26;/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30);/q;+1/p-1/t17-;/m0./s1
InChIKeySXMSBERBAWVJPS-LMOVPXPDSA-M
MW483.57 g/mol
LogP2.29
Rot. Bonds5

About sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate (PubChem CID 140923672) has the molecular formula C27H26NNaO4S and a molecular weight of 483.57 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate
PubChem CID140923672
Molecular FormulaC27H26NNaO4S
Molecular Weight483.57 g/mol
Exact Mass483.15
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(O[C@@H](C)C4CCOCC4)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H27NO4S.Na/c1-15-8-9-22(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-23(19)33-26;/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30);/q;+1/p-1/t17-;/m0./s1
InChIKeySXMSBERBAWVJPS-LMOVPXPDSA-M
XLogP2.29
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate with MolForge

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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
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]methoxy]quinoline-4-carboxylate
CID 140923732
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-benzothiophen-2-yl)-5-(3-methylcyclohexyl)oxyquinoline-4-carboxylate
CID 145293193
sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
CID 140923719
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
CID 126750942
5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 157083102
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R,2R)-2-methylcyclohexyl]oxyquinoline-4-carboxylic acid
CID 135350924
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-benzofuran-2-yl)-5-[3-(oxan-4-yl)cyclobutyl]oxyquinoline-4-carboxylate
CID 140923649
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
CID 129027767

Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate (CID 140923672) is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(O[C@@H](C)C4CCOCC4)ccc(C)c3n2)sc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate?
The InChIKey is SXMSBERBAWVJPS-LMOVPXPDSA-M. The full InChI is InChI=1S/C27H27NO4S.Na/c1-15-8-9-22(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-23(19)33-26;/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30);/q;+1/p-1/t17-;/m0./s1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1S)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate is sourced from PubChem (CID 140923672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).