sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate

C31H34NNaO4S — CID 140923627

About sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate (PubChem CID 140923627) has the molecular formula C31H34NNaO4S and a molecular weight of 539.67 g/mol. Its IUPAC name is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate
• PubChem CID: 140923627
• Molecular Formula: C31H34NNaO4S
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.21
• IUPAC Name: sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate
• SMILES: Cc1c(-c2cc(C(=O)[O-])c3c(OCC4CCC(C)(OC(C)C)CC4)ccc(C)c3n2)sc2ccccc12.[Na+]
• InChI: InChI=1S/C31H35NO4S.Na/c1-18(2)36-31(5)14-12-21(13-15-31)17-35-25-11-10-19(3)28-27(25)23(30(33)34)16-24(32-28)29-20(4)22-8-6-7-9-26(22)37-29;/h6-11,16,18,21H,12-15,17H2,1-5H3,(H,33,34);/q;+1/p-1
• InChIKey: BWQQDEQWZCQODK-UHFFFAOYSA-M
• XLogP: 3.85
• TPSA: 71.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate?

The IUPAC name of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate (CID 140923627) is sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate.

What is the SMILES notation for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate?

The canonical SMILES for sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate is Cc1c(-c2cc(C(=O)[O-])c3c(OCC4CCC(C)(OC(C)C)CC4)ccc(C)c3n2)sc2ccccc12.[Na+].

What is the InChIKey of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate?

The InChIKey is BWQQDEQWZCQODK-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35NO4S.Na/c1-18(2)36-31(5)14-12-21(13-15-31)17-35-25-11-10-19(3)28-27(25)23(30(33)34)16-24(32-28)29-20(4)22-8-6-7-9-26(22)37-29;/h6-11,16,18,21H,12-15,17H2,1-5H3,(H,33,34);/q;+1/p-1.

What are the key properties of sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate?

sodium 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate has a molecular weight of 539.67 g/mol, XLogP of 3.85, 7 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-[(4-methyl-4-propan-2-yloxycyclohexyl)methoxy]quinoline-4-carboxylate is sourced from PubChem (CID 140923627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).