2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid

C27H21NO3S — CID 126751081

IUPAC2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-2-18-12-13-23(31-15-17-8-4-3-5-9-17)25-20(27(29)30)14-22(28-26(18)25)21-16-32-24-11-7-6-10-19(21)24/h3-14,16H,2,15H2,1H3,(H,29,30)
InChIKeyXIOGLOZMZRHEMN-UHFFFAOYSA-N
MW439.54 g/mol
LogP6.96
Rot. Bonds6

About 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid (PubChem CID 126751081) has the molecular formula C27H21NO3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid
PubChem CID126751081
Molecular FormulaC27H21NO3S
Molecular Weight439.54 g/mol
Exact Mass439.12
IUPAC Name2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C27H21NO3S/c1-2-18-12-13-23(31-15-17-8-4-3-5-9-17)25-20(27(29)30)14-22(28-26(18)25)21-16-32-24-11-7-6-10-19(21)24/h3-14,16H,2,15H2,1H3,(H,29,30)
InChIKeyXIOGLOZMZRHEMN-UHFFFAOYSA-N
XLogP6.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-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 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid (CID 126751081) is 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid is CCc1ccc(OCc2ccccc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid?
The InChIKey is XIOGLOZMZRHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO3S/c1-2-18-12-13-23(31-15-17-8-4-3-5-9-17)25-20(27(29)30)14-22(28-26(18)25)21-16-32-24-11-7-6-10-19(21)24/h3-14,16H,2,15H2,1H3,(H,29,30).
What are the key properties of 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8-ethyl-5-phenylmethoxyquinoline-4-carboxylic acid is sourced from PubChem (CID 126751081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).