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

C29H24NNaO3S — CID 126750942

IUPACsodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1ccc(CCOc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C29H25NO3S.Na/c1-17-8-11-20(12-9-17)14-15-33-24-13-10-18(2)27-26(24)22(29(31)32)16-23(30-27)28-19(3)21-6-4-5-7-25(21)34-28;/h4-13,16H,14-15H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyXQEJNOKQPSVPEI-UHFFFAOYSA-M
MW489.57 g/mol
LogP3.03
Rot. Bonds6

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

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate (PubChem CID 126750942) has the molecular formula C29H24NNaO3S and a molecular weight of 489.57 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
PubChem CID126750942
Molecular FormulaC29H24NNaO3S
Molecular Weight489.57 g/mol
Exact Mass489.14
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1ccc(CCOc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+]
InChIInChI=1S/C29H25NO3S.Na/c1-17-8-11-20(12-9-17)14-15-33-24-13-10-18(2)27-26(24)22(29(31)32)16-23(30-27)28-19(3)21-6-4-5-7-25(21)34-28;/h4-13,16H,14-15H2,1-3H3,(H,31,32);/q;+1/p-1
InChIKeyXQEJNOKQPSVPEI-UHFFFAOYSA-M
XLogP3.03
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate (CID 126750942) is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate is Cc1ccc(CCOc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)cc1.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate?
The InChIKey is XQEJNOKQPSVPEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NO3S.Na/c1-17-8-11-20(12-9-17)14-15-33-24-13-10-18(2)27-26(24)22(29(31)32)16-23(30-27)28-19(3)21-6-4-5-7-25(21)34-28;/h4-13,16H,14-15H2,1-3H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate has a molecular weight of 489.57 g/mol, XLogP of 3.03, 6 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-[2-(4-methylphenyl)ethoxy]quinoline-4-carboxylate is sourced from PubChem (CID 126750942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).