(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

C31H25Cl3N4O3S — CID 17317806

About (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317806) has the molecular formula C31H25Cl3N4O3S and a molecular weight of 639.99 g/mol. Its IUPAC name is (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 17317806
• Molecular Formula: C31H25Cl3N4O3S
• Molecular Weight: 639.99 g/mol
• Exact Mass: 638.07
• IUPAC Name: (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
• InChI: InChI=1S/C31H25Cl3N4O3S/c32-21-6-10-24(25(33)18-21)28-12-8-23(41-28)9-13-29(39)36-31(42)35-22-7-11-27(26(34)19-22)37-14-16-38(17-15-37)30(40)20-4-2-1-3-5-20/h1-13,18-19H,14-17H2,(H2,35,36,39,42)/b13-9+
• InChIKey: MPAZQFHRFHQMCN-UKTHLTGXSA-N
• XLogP: 7.40
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.99
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317806) is (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1.

What is the InChIKey of (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

The InChIKey is MPAZQFHRFHQMCN-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H25Cl3N4O3S/c32-21-6-10-24(25(33)18-21)28-12-8-23(41-28)9-13-29(39)36-31(42)35-22-7-11-27(26(34)19-22)37-14-16-38(17-15-37)30(40)20-4-2-1-3-5-20/h1-13,18-19H,14-17H2,(H2,35,36,39,42)/b13-9+.

What are the key properties of (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide?

(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 639.99 g/mol, XLogP of 7.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).