2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid

C31H23N3O3S — CID 126750901

IUPAC2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(-c3cnccn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C31H23N3O3S/c1-2-20-11-12-27(37-17-19-7-9-21(10-8-19)26-16-32-13-14-33-26)29-23(31(35)36)15-25(34-30(20)29)24-18-38-28-6-4-3-5-22(24)28/h3-16,18H,2,17H2,1H3,(H,35,36)
InChIKeyMFGUMHHNYOMWFQ-UHFFFAOYSA-N
MW517.61 g/mol
LogP7.41
Rot. Bonds7

About 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid

2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid (PubChem CID 126750901) has the molecular formula C31H23N3O3S and a molecular weight of 517.61 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid
PubChem CID126750901
Molecular FormulaC31H23N3O3S
Molecular Weight517.61 g/mol
Exact Mass517.15
IUPAC Name2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid
SMILESCCc1ccc(OCc2ccc(-c3cnccn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12
InChIInChI=1S/C31H23N3O3S/c1-2-20-11-12-27(37-17-19-7-9-21(10-8-19)26-16-32-13-14-33-26)29-23(31(35)36)15-25(34-30(20)29)24-18-38-28-6-4-3-5-22(24)28/h3-16,18H,2,17H2,1H3,(H,35,36)
InChIKeyMFGUMHHNYOMWFQ-UHFFFAOYSA-N
XLogP7.41
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)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 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid (CID 126750901) is 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid is CCc1ccc(OCc2ccc(-c3cnccn3)cc2)c2c(C(=O)O)cc(-c3csc4ccccc34)nc12.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid?
The InChIKey is MFGUMHHNYOMWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O3S/c1-2-20-11-12-27(37-17-19-7-9-21(10-8-19)26-16-32-13-14-33-26)29-23(31(35)36)15-25(34-30(20)29)24-18-38-28-6-4-3-5-22(24)28/h3-16,18H,2,17H2,1H3,(H,35,36).
What are the key properties of 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid?
2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid has a molecular weight of 517.61 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-8-ethyl-5-[(4-pyrazin-2-ylphenyl)methoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 126750901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).