3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide

C23H20Cl2N2O3S — CID 3681523

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3681523) has the molecular formula C23H20Cl2N2O3S and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 3681523
• Molecular Formula: C23H20Cl2N2O3S
• Molecular Weight: 475.40 g/mol
• Exact Mass: 474.06
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide
• SMILES: CC(C)c1ccc(O)c(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c1
• InChI: InChI=1S/C23H20Cl2N2O3S/c1-13(2)14-6-9-19(28)18(12-14)26-23(31)27-21(29)11-8-15-7-10-20(30-15)16-4-3-5-17(24)22(16)25/h3-13,28H,1-2H3,(H2,26,27,29,31)
• InChIKey: IKXFUDVPESPHOM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 74.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide (CID 3681523) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide is CC(C)c1ccc(O)c(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide?

The InChIKey is IKXFUDVPESPHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S/c1-13(2)14-6-9-19(28)18(12-14)26-23(31)27-21(29)11-8-15-7-10-20(30-15)16-4-3-5-17(24)22(16)25/h3-13,28H,1-2H3,(H2,26,27,29,31).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 475.40 g/mol, XLogP of 6.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3681523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).