5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

C26H19Cl2N3O3S — CID 4010622

About 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4010622) has the molecular formula C26H19Cl2N3O3S and a molecular weight of 524.43 g/mol. Its IUPAC name is 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 4010622
• Molecular Formula: C26H19Cl2N3O3S
• Molecular Weight: 524.43 g/mol
• Exact Mass: 523.05
• IUPAC Name: 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1
• InChI: InChI=1S/C26H19Cl2N3O3S/c1-15-6-2-3-9-18(15)24(32)29-16-7-4-8-17(14-16)30-26(35)31-25(33)22-13-12-21(34-22)19-10-5-11-20(27)23(19)28/h2-14H,1H3,(H,29,32)(H2,30,31,33,35)
• InChIKey: QHOXFFNQUMMEHB-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.43
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (CID 4010622) is 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c1.

What is the InChIKey of 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is QHOXFFNQUMMEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O3S/c1-15-6-2-3-9-18(15)24(32)29-16-7-4-8-17(14-16)30-26(35)31-25(33)22-13-12-21(34-22)19-10-5-11-20(27)23(19)28/h2-14H,1H3,(H,29,32)(H2,30,31,33,35).

What are the key properties of 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 524.43 g/mol, XLogP of 6.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4010622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).