N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide

C22H16Cl2N2O3S — CID 87165302

About N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide

N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide (PubChem CID 87165302) has the molecular formula C22H16Cl2N2O3S and a molecular weight of 459.35 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 87165302
• Molecular Formula: C22H16Cl2N2O3S
• Molecular Weight: 459.35 g/mol
• Exact Mass: 458.03
• IUPAC Name: N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide
• SMILES: COc1ccc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
• InChI: InChI=1S/C22H16Cl2N2O3S/c1-29-20-7-5-15(6-8-20)3-4-16-9-17(14-25-13-16)22(27)26-30(2,28)21-11-18(23)10-19(24)12-21/h5-14H,1-2H3
• InChIKey: QVVISJKWTISGRB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 68.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.35
LogP ≤ 5	5.09
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-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide (CID 87165302) is N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide is COc1ccc(C#Cc2cncc(C(=O)N=S(C)(=O)c3cc(Cl)cc(Cl)c3)c2)cc1.

What is the InChIKey of N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide?

The InChIKey is QVVISJKWTISGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O3S/c1-29-20-7-5-15(6-8-20)3-4-16-9-17(14-25-13-16)22(27)26-30(2,28)21-11-18(23)10-19(24)12-21/h5-14H,1-2H3.

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

N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide has a molecular weight of 459.35 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dichlorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-(4-methoxyphenyl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87165302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).