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

C21H15Cl2N3O5S — CID 4031686

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (PubChem CID 4031686) has the molecular formula C21H15Cl2N3O5S and a molecular weight of 492.34 g/mol. Its IUPAC name is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
• PubChem CID: 4031686
• Molecular Formula: C21H15Cl2N3O5S
• Molecular Weight: 492.34 g/mol
• Exact Mass: 491.01
• IUPAC Name: 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1
• InChI: InChI=1S/C21H15Cl2N3O5S/c1-30-18-8-5-12(26(28)29)11-16(18)24-21(32)25-19(27)10-7-13-6-9-17(31-13)14-3-2-4-15(22)20(14)23/h2-11H,1H3,(H2,24,25,27,32)
• InChIKey: HFXOJUZNYDJKKC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 106.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.34
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide (CID 4031686) is 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)C=Cc1ccc(-c2cccc(Cl)c2Cl)o1.

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

The InChIKey is HFXOJUZNYDJKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O5S/c1-30-18-8-5-12(26(28)29)11-16(18)24-21(32)25-19(27)10-7-13-6-9-17(31-13)14-3-2-4-15(22)20(14)23/h2-11H,1H3,(H2,24,25,27,32).

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

3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 492.34 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4031686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).