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

C29H23N3O3S — CID 24952784

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

5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (PubChem CID 24952784) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• PubChem CID: 24952784
• Molecular Formula: C29H23N3O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.15
• IUPAC Name: 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(C#Cc3cncc(C(=O)N=[S@@](C)(=O)c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C29H23N3O3S/c1-21-8-14-24(15-9-21)28(33)31-26-16-12-22(13-17-26)10-11-23-18-25(20-30-19-23)29(34)32-36(2,35)27-6-4-3-5-7-27/h3-9,12-20H,1-2H3,(H,31,33)/t36-/m0/s1
• InChIKey: QDXVYTKUMHCXOO-BHVANESWSA-N
• XLogP: 5.34
• TPSA: 88.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide?

The IUPAC name of 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide (CID 24952784) is 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide.

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

The canonical SMILES for 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(C#Cc3cncc(C(=O)N=[S@@](C)(=O)c4ccccc4)c3)cc2)cc1.

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

The InChIKey is QDXVYTKUMHCXOO-BHVANESWSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-21-8-14-24(15-9-21)28(33)31-26-16-12-22(13-17-26)10-11-23-18-25(20-30-19-23)29(34)32-36(2,35)27-6-4-3-5-7-27/h3-9,12-20H,1-2H3,(H,31,33)/t36-/m0/s1.

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

5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(4-methylbenzoyl)amino]phenyl]ethynyl]-N-(methyl-oxo-phenyl-λ6-sulfanylidene)pyridine-3-carboxamide is sourced from PubChem (CID 24952784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).