N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide

C30H24N2O3S — CID 58486623

About N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 58486623) has the molecular formula C30H24N2O3S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide
• PubChem CID: 58486623
• Molecular Formula: C30H24N2O3S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.15
• IUPAC Name: N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)Cc2ccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C30H24N2O3S/c1-22-8-16-26(17-9-22)29(33)19-24-13-10-23(11-14-24)12-15-25-18-27(21-31-20-25)30(34)32-36(2,35)28-6-4-3-5-7-28/h3-11,13-14,16-18,20-21H,19H2,1-2H3
• InChIKey: ILVIAULLQFZQAY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 76.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide (CID 58486623) is N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?

The canonical SMILES for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide is Cc1ccc(C(=O)Cc2ccc(C#Cc3cncc(C(=O)N=S(C)(=O)c4ccccc4)c3)cc2)cc1.

What is the InChIKey of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?

The InChIKey is ILVIAULLQFZQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S/c1-22-8-16-26(17-9-22)29(33)19-24-13-10-23(11-14-24)12-15-25-18-27(21-31-20-25)30(34)32-36(2,35)28-6-4-3-5-7-28/h3-11,13-14,16-18,20-21H,19H2,1-2H3.

What are the key properties of N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide?

N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 492.60 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(methyl-oxo-phenyl-λ6-sulfanylidene)-5-[2-[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 58486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).