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

C28H26NNaO4S — CID 140923732

IUPACsodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]methoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OCC4C[C@H]5CC[C@@H](C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C28H27NO4S.Na/c1-15-7-10-23(32-14-17-11-18-8-9-19(12-17)33-18)25-21(28(30)31)13-22(29-26(15)25)27-16(2)20-5-3-4-6-24(20)34-27;/h3-7,10,13,17-19H,8-9,11-12,14H2,1-2H3,(H,30,31);/q;+1/p-1/t17?,18-,19+;
InChIKeyGSOGQDKTJZFLDE-HVHYJLQISA-M
MW495.58 g/mol
LogP2.44
Rot. Bonds5

About 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

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 (PubChem CID 140923732) has the molecular formula C28H26NNaO4S and a molecular weight of 495.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]methoxy]quinoline-4-carboxylate
PubChem CID140923732
Molecular FormulaC28H26NNaO4S
Molecular Weight495.58 g/mol
Exact Mass495.15
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]methoxy]quinoline-4-carboxylate
SMILESCc1c(-c2cc(C(=O)[O-])c3c(OCC4C[C@H]5CC[C@@H](C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+]
InChIInChI=1S/C28H27NO4S.Na/c1-15-7-10-23(32-14-17-11-18-8-9-19(12-17)33-18)25-21(28(30)31)13-22(29-26(15)25)27-16(2)20-5-3-4-6-24(20)34-27;/h3-7,10,13,17-19H,8-9,11-12,14H2,1-2H3,(H,30,31);/q;+1/p-1/t17?,18-,19+;
InChIKeyGSOGQDKTJZFLDE-HVHYJLQISA-M
XLogP2.44
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2cc(C(=O)[O-])c3c(OCC4C[C@H]5CC[C@@H](C4)O5)ccc(C)c3n2)sc2ccccc12.[Na+].
What is the InChIKey of 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?
The InChIKey is GSOGQDKTJZFLDE-HVHYJLQISA-M. The full InChI is InChI=1S/C28H27NO4S.Na/c1-15-7-10-23(32-14-17-11-18-8-9-19(12-17)33-18)25-21(28(30)31)13-22(29-26(15)25)27-16(2)20-5-3-4-6-24(20)34-27;/h3-7,10,13,17-19H,8-9,11-12,14H2,1-2H3,(H,30,31);/q;+1/p-1/t17?,18-,19+;.
What are the key properties of 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?
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 has a molecular weight of 495.58 g/mol, XLogP of 2.44, 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-[[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]methoxy]quinoline-4-carboxylate is sourced from PubChem (CID 140923732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).