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

C29H30NNaO4S — CID 140923719

IUPACsodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
SMILESCOC1(C)CCC(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)CC1.[Na+]
InChIInChI=1S/C29H31NO4S.Na/c1-17-9-10-23(34-16-19-11-13-29(3,33-4)14-12-19)25-21(28(31)32)15-22(30-26(17)25)27-18(2)20-7-5-6-8-24(20)35-27;/h5-10,15,19H,11-14,16H2,1-4H3,(H,31,32);/q;+1/p-1
InChIKeyHDTRHBHGRSIPKZ-UHFFFAOYSA-M
MW511.62 g/mol
LogP3.07
Rot. Bonds6

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

sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate (PubChem CID 140923719) has the molecular formula C29H30NNaO4S and a molecular weight of 511.62 g/mol. Its IUPAC name is sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Namesodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
PubChem CID140923719
Molecular FormulaC29H30NNaO4S
Molecular Weight511.62 g/mol
Exact Mass511.18
IUPAC Namesodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
SMILESCOC1(C)CCC(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)CC1.[Na+]
InChIInChI=1S/C29H31NO4S.Na/c1-17-9-10-23(34-16-19-11-13-29(3,33-4)14-12-19)25-21(28(31)32)15-22(30-26(17)25)27-18(2)20-7-5-6-8-24(20)35-27;/h5-10,15,19H,11-14,16H2,1-4H3,(H,31,32);/q;+1/p-1
InChIKeyHDTRHBHGRSIPKZ-UHFFFAOYSA-M
XLogP3.07
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate?
The IUPAC name of sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate (CID 140923719) is sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate is COC1(C)CCC(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)[O-])c23)CC1.[Na+].
What is the InChIKey of sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate?
The InChIKey is HDTRHBHGRSIPKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31NO4S.Na/c1-17-9-10-23(34-16-19-11-13-29(3,33-4)14-12-19)25-21(28(31)32)15-22(30-26(17)25)27-18(2)20-7-5-6-8-24(20)35-27;/h5-10,15,19H,11-14,16H2,1-4H3,(H,31,32);/q;+1/p-1.
What are the key properties of sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate?
sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 140923719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).