6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide

C22H16BrN3OS — CID 1261749

IUPAC6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C22H16BrN3OS/c1-28-21-7-3-2-6-19(21)26-22(27)17-12-20(14-5-4-10-24-13-14)25-18-9-8-15(23)11-16(17)18/h2-13H,1H3,(H,26,27)
InChIKeyQAQPJZQRNUEBHI-UHFFFAOYSA-N
MW450.36 g/mol
LogP6.03
Rot. Bonds4

About 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide

6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 1261749) has the molecular formula C22H16BrN3OS and a molecular weight of 450.36 g/mol. Its IUPAC name is 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID1261749
Molecular FormulaC22H16BrN3OS
Molecular Weight450.36 g/mol
Exact Mass449.02
IUPAC Name6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIInChI=1S/C22H16BrN3OS/c1-28-21-7-3-2-6-19(21)26-22(27)17-12-20(14-5-4-10-24-13-14)25-18-9-8-15(23)11-16(17)18/h2-13H,1H3,(H,26,27)
InChIKeyQAQPJZQRNUEBHI-UHFFFAOYSA-N
XLogP6.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide 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 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide (CID 1261749) is 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide is CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is QAQPJZQRNUEBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3OS/c1-28-21-7-3-2-6-19(21)26-22(27)17-12-20(14-5-4-10-24-13-14)25-18-9-8-15(23)11-16(17)18/h2-13H,1H3,(H,26,27).
What are the key properties of 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide?
6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 450.36 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-methylsulfanylphenyl)-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 1261749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).