(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

C26H27ClN4O4S2 — CID 21170068

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 21170068) has the molecular formula C26H27ClN4O4S2 and a molecular weight of 559.11 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
• PubChem CID: 21170068
• Molecular Formula: C26H27ClN4O4S2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.12
• IUPAC Name: (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)o2)cc1Cl
• InChI: InChI=1S/C26H27ClN4O4S2/c1-18-3-4-19(17-23(18)27)24-11-9-22(35-24)10-12-25(32)29-26(36)28-20-5-7-21(8-6-20)30-13-15-31(16-14-30)37(2,33)34/h3-12,17H,13-16H2,1-2H3,(H2,28,29,32,36)/b12-10+
• InChIKey: NSPUKBOUQXUZDW-ZRDIBKRKSA-N
• XLogP: 4.52
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide (CID 21170068) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)o2)cc1Cl.

What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?

The InChIKey is NSPUKBOUQXUZDW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H27ClN4O4S2/c1-18-3-4-19(17-23(18)27)24-11-9-22(35-24)10-12-25(32)29-26(36)28-20-5-7-21(8-6-20)30-13-15-31(16-14-30)37(2,33)34/h3-12,17H,13-16H2,1-2H3,(H2,28,29,32,36)/b12-10+.

What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide?

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 559.11 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21170068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).