3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide

C22H18Cl2N2O4S — CID 3646960

About 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3646960) has the molecular formula C22H18Cl2N2O4S and a molecular weight of 477.37 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 3646960
• Molecular Formula: C22H18Cl2N2O4S
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.04
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
• SMILES: COc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1
• InChI: InChI=1S/C22H18Cl2N2O4S/c1-28-14-6-9-17(19(12-14)29-2)25-22(31)26-20(27)11-8-13-7-10-18(30-13)15-4-3-5-16(23)21(15)24/h3-12H,1-2H3,(H2,25,26,27,31)
• InChIKey: FQKHARHVQNODKU-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide (CID 3646960) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide is COc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1.

What is the InChIKey of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?

The InChIKey is FQKHARHVQNODKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O4S/c1-28-14-6-9-17(19(12-14)29-2)25-22(31)26-20(27)11-8-13-7-10-18(30-13)15-4-3-5-16(23)21(15)24/h3-12H,1-2H3,(H2,25,26,27,31).

What are the key properties of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide?

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 477.37 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3646960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).