N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide

C23H19N3OS2 — CID 11846555

IUPACN-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cccnc2SCc2ccnc3ccccc23)c1
InChIInChI=1S/C23H19N3OS2/c1-28-18-7-4-6-17(14-18)26-22(27)20-9-5-12-25-23(20)29-15-16-11-13-24-21-10-3-2-8-19(16)21/h2-14H,15H2,1H3,(H,26,27)
InChIKeyLJGLFZUGYXYYDB-UHFFFAOYSA-N
MW417.56 g/mol
LogP5.90
Rot. Bonds6

About N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide

N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide (PubChem CID 11846555) has the molecular formula C23H19N3OS2 and a molecular weight of 417.56 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
PubChem CID11846555
Molecular FormulaC23H19N3OS2
Molecular Weight417.56 g/mol
Exact Mass417.10
IUPAC NameN-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide
SMILESCSc1cccc(NC(=O)c2cccnc2SCc2ccnc3ccccc23)c1
InChIInChI=1S/C23H19N3OS2/c1-28-18-7-4-6-17(14-18)26-22(27)20-9-5-12-25-23(20)29-15-16-11-13-24-21-10-3-2-8-19(16)21/h2-14H,15H2,1H3,(H,26,27)
InChIKeyLJGLFZUGYXYYDB-UHFFFAOYSA-N
XLogP5.90
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide (CID 11846555) is N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide is CSc1cccc(NC(=O)c2cccnc2SCc2ccnc3ccccc23)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
The InChIKey is LJGLFZUGYXYYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS2/c1-28-18-7-4-6-17(14-18)26-22(27)20-9-5-12-25-23(20)29-15-16-11-13-24-21-10-3-2-8-19(16)21/h2-14H,15H2,1H3,(H,26,27).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide?
N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(quinolin-4-ylmethylsulfanyl)pyridine-3-carboxamide is sourced from PubChem (CID 11846555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).