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

C24H21Cl2N3O3S — CID 3349871

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 3349871) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 3349871
• Molecular Formula: C24H21Cl2N3O3S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.07
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1N1CCOCC1
• InChI: InChI=1S/C24H21Cl2N3O3S/c25-18-5-3-4-17(23(18)26)21-10-8-16(32-21)9-11-22(30)28-24(33)27-19-6-1-2-7-20(19)29-12-14-31-15-13-29/h1-11H,12-15H2,(H2,27,28,30,33)
• InChIKey: YYFDNNQWOVAMFZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 66.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	5.62
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-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide (CID 3349871) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2cccc(Cl)c2Cl)o1)NC(=S)Nc1ccccc1N1CCOCC1.

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

The InChIKey is YYFDNNQWOVAMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c25-18-5-3-4-17(23(18)26)21-10-8-16(32-21)9-11-22(30)28-24(33)27-19-6-1-2-7-20(19)29-12-14-31-15-13-29/h1-11H,12-15H2,(H2,27,28,30,33).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 502.42 g/mol, XLogP of 5.62, 5 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-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3349871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).