8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid

C28H23NO3S — CID 129027767

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCc1cccc(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)O)c23)c1
InChIInChI=1S/C28H23NO3S/c1-16-7-6-8-19(13-16)15-32-23-12-11-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-9-4-5-10-24(20)33-27/h4-14H,15H2,1-3H3,(H,30,31)
InChIKeyOMYPUADODFEBHX-UHFFFAOYSA-N
MW453.56 g/mol
LogP7.32
Rot. Bonds5

About 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid (PubChem CID 129027767) has the molecular formula C28H23NO3S and a molecular weight of 453.56 g/mol. Its IUPAC name is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
PubChem CID129027767
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCc1cccc(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)O)c23)c1
InChIInChI=1S/C28H23NO3S/c1-16-7-6-8-19(13-16)15-32-23-12-11-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-9-4-5-10-24(20)33-27/h4-14H,15H2,1-3H3,(H,30,31)
InChIKeyOMYPUADODFEBHX-UHFFFAOYSA-N
XLogP7.32
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.56
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-cyanophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 126750883
5-[(4-fluorophenyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 129028039
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(1R,2R)-2-methylcyclohexyl]oxyquinoline-4-carboxylic acid
CID 135350924
5-(3,5-dimethylcyclohexyl)oxy-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 145293222
N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
CID 138524815
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
N-[(2-amino-1,3-thiazol-5-yl)sulfonyl]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-(2-phenylethoxy)quinoline-4-carboxamide
CID 138524924
sodium 5-[(4-methoxy-4-methylcyclohexyl)methoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylate
CID 140923719
2-(1,2-dimethylindolizin-3-yl)-8-methyl-5-phenylmethoxyquinoline-4-carboxylic acid
CID 129027759
5-[(1R)-2-hydroxy-1-phenylethoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-N-oxoquinoline-4-carboxamide
CID 157083102
8-methyl-2-(7-methylpyrrolo[1,2-a]pyrazin-6-yl)-5-phenylmethoxyquinoline-4-carboxylic acid
CID 129027760

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid (CID 129027767) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid is Cc1cccc(COc2ccc(C)c3nc(-c4sc5ccccc5c4C)cc(C(=O)O)c23)c1.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The InChIKey is OMYPUADODFEBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-16-7-6-8-19(13-16)15-32-23-12-11-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-9-4-5-10-24(20)33-27/h4-14H,15H2,1-3H3,(H,30,31).
What are the key properties of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 7.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(3-methylphenyl)methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).