3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide

C25H19ClN2O4S — CID 3270147

About 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide (PubChem CID 3270147) has the molecular formula C25H19ClN2O4S and a molecular weight of 478.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 3270147
• Molecular Formula: C25H19ClN2O4S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.08
• IUPAC Name: 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1
• InChI: InChI=1S/C25H19ClN2O4S/c26-18-6-4-16(5-7-18)22-11-8-20(31-22)10-13-24(30)28-25(33)27-19-3-1-2-17(14-19)23-12-9-21(15-29)32-23/h1-14,29H,15H2,(H2,27,28,30,33)
• InChIKey: VJSLIEPEOZYLLG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
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-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide (CID 3270147) is 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide is O=C(C=Cc1ccc(-c2ccc(Cl)cc2)o1)NC(=S)Nc1cccc(-c2ccc(CO)o2)c1.

What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is VJSLIEPEOZYLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4S/c26-18-6-4-16(5-7-18)22-11-8-20(31-22)10-13-24(30)28-25(33)27-19-3-1-2-17(14-19)23-12-9-21(15-29)32-23/h1-14,29H,15H2,(H2,27,28,30,33).

What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide?

3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 478.96 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-chlorophenyl)furan-2-yl]-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3270147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).