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

C29H24NNaO6S — CID 135350967

IUPACsodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H25NO6S.Na/c1-16-9-14-25(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)36-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1
InChIKeyCJFFPHMXZHANLX-UHFFFAOYSA-M
MW537.57 g/mol
LogP2.18
Rot. Bonds6

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

sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate (PubChem CID 135350967) has the molecular formula C29H24NNaO6S and a molecular weight of 537.57 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
PubChem CID135350967
Molecular FormulaC29H24NNaO6S
Molecular Weight537.57 g/mol
Exact Mass537.12
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+]
InChIInChI=1S/C29H25NO6S.Na/c1-16-9-14-25(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)36-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1
InChIKeyCJFFPHMXZHANLX-UHFFFAOYSA-M
XLogP2.18
TPSA109.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate (CID 135350967) is sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC(C)c4ccc(S(C)(=O)=O)cc4)ccc(C)c3n2)oc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate?
The InChIKey is CJFFPHMXZHANLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NO6S.Na/c1-16-9-14-25(35-18(3)19-10-12-20(13-11-19)37(4,33)34)26-22(29(31)32)15-23(30-27(16)26)28-17(2)21-7-5-6-8-24(21)36-28;/h5-15,18H,1-4H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate has a molecular weight of 537.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate is sourced from PubChem (CID 135350967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).