5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

C28H29NO3S — CID 145293222

IUPAC5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CC(C)CC(C)C4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H29NO3S/c1-15-11-16(2)13-19(12-15)32-23-10-9-17(3)26-25(23)21(28(30)31)14-22(29-26)27-18(4)20-7-5-6-8-24(20)33-27/h5-10,14-16,19H,11-13H2,1-4H3,(H,30,31)
InChIKeyVYTHGFHURUBWHZ-UHFFFAOYSA-N
MW459.61 g/mol
LogP7.64
Rot. Bonds4

About 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 145293222) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID145293222
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(OC4CC(C)CC(C)C4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C28H29NO3S/c1-15-11-16(2)13-19(12-15)32-23-10-9-17(3)26-25(23)21(28(30)31)14-22(29-26)27-18(4)20-7-5-6-8-24(20)33-27/h5-10,14-16,19H,11-13H2,1-4H3,(H,30,31)
InChIKeyVYTHGFHURUBWHZ-UHFFFAOYSA-N
XLogP7.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 145293222) is 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(OC4CC(C)CC(C)C4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is VYTHGFHURUBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-15-11-16(2)13-19(12-15)32-23-10-9-17(3)26-25(23)21(28(30)31)14-22(29-26)27-18(4)20-7-5-6-8-24(20)33-27/h5-10,14-16,19H,11-13H2,1-4H3,(H,30,31).
What are the key properties of 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 459.61 g/mol, XLogP of 7.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 145293222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).