sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate

C27H24NNaO4S — CID 145293206

IUPACsodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC5CCC(C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H25NO4S.Na/c1-14-7-10-22(32-18-11-16-8-9-17(12-18)31-16)24-20(27(29)30)13-21(28-25(14)24)26-15(2)19-5-3-4-6-23(19)33-26;/h3-7,10,13,16-18H,8-9,11-12H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyZESOKWZOIFBENJ-UHFFFAOYSA-M
MW481.55 g/mol
LogP2.19
Rot. Bonds4

About sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate (PubChem CID 145293206) has the molecular formula C27H24NNaO4S and a molecular weight of 481.55 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate
PubChem CID145293206
Molecular FormulaC27H24NNaO4S
Molecular Weight481.55 g/mol
Exact Mass481.13
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OC4CC5CCC(C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C27H25NO4S.Na/c1-14-7-10-22(32-18-11-16-8-9-17(12-18)31-16)24-20(27(29)30)13-21(28-25(14)24)26-15(2)19-5-3-4-6-23(19)33-26;/h3-7,10,13,16-18H,8-9,11-12H2,1-2H3,(H,29,30);/q;+1/p-1
InChIKeyZESOKWZOIFBENJ-UHFFFAOYSA-M
XLogP2.19
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate?
The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate (CID 145293206) is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate.
What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate?
The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OC4CC5CCC(C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+].
What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate?
The InChIKey is ZESOKWZOIFBENJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25NO4S.Na/c1-14-7-10-22(32-18-11-16-8-9-17(12-18)31-16)24-20(27(29)30)13-21(28-25(14)24)26-15(2)19-5-3-4-6-23(19)33-26;/h3-7,10,13,16-18H,8-9,11-12H2,1-2H3,(H,29,30);/q;+1/p-1.
What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate?
sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 2.19, 4 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-(8-oxabicyclo[3.2.1]octan-3-yloxy)quinoline-4-carboxylate is sourced from PubChem (CID 145293206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).