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

C28H23NO3S — CID 129027768

IUPAC8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCc1ccccc1COc1ccc(C)c2nc(-c3sc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=1S/C28H23NO3S/c1-16-8-4-5-9-19(16)15-32-23-13-12-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-10-6-7-11-24(20)33-27/h4-14H,15H2,1-3H3,(H,30,31)
InChIKeyHWBOUBXFCJHAPP-UHFFFAOYSA-N
MW453.56 g/mol
LogP7.32
Rot. Bonds5

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

8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid (PubChem CID 129027768) 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-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid
PubChem CID129027768
Molecular FormulaC28H23NO3S
Molecular Weight453.56 g/mol
Exact Mass453.14
IUPAC Name8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCc1ccccc1COc1ccc(C)c2nc(-c3sc4ccccc4c3C)cc(C(=O)O)c12
InChIInChI=1S/C28H23NO3S/c1-16-8-4-5-9-19(16)15-32-23-13-12-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-10-6-7-11-24(20)33-27/h4-14H,15H2,1-3H3,(H,30,31)
InChIKeyHWBOUBXFCJHAPP-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid (CID 129027768) is 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid is Cc1ccccc1COc1ccc(C)c2nc(-c3sc4ccccc4c3C)cc(C(=O)O)c12.
What is the InChIKey of 8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid?
The InChIKey is HWBOUBXFCJHAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3S/c1-16-8-4-5-9-19(16)15-32-23-13-12-17(2)26-25(23)21(28(30)31)14-22(29-26)27-18(3)20-10-6-7-11-24(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-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid?
8-methyl-2-(3-methyl-1-benzothiophen-2-yl)-5-[(2-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-[(2-methylphenyl)methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).