N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

C28H22ClN3O3S — CID 23101536

About N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (PubChem CID 23101536) has the molecular formula C28H22ClN3O3S and a molecular weight of 516.02 g/mol. Its IUPAC name is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
• PubChem CID: 23101536
• Molecular Formula: C28H22ClN3O3S
• Molecular Weight: 516.02 g/mol
• Exact Mass: 515.11
• IUPAC Name: N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
• SMILES: Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4)c3)o2)cc1Cl
• InChI: InChI=1S/C28H22ClN3O3S/c1-18-10-11-20(16-24(18)29)25-14-12-23(35-25)13-15-26(33)32-28(36)31-22-9-5-8-21(17-22)30-27(34)19-6-3-2-4-7-19/h2-17H,1H3,(H,30,34)(H2,31,32,33,36)/b15-13+
• InChIKey: COQCOIMNKLAEMY-FYWRMAATSA-N
• XLogP: 6.69
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.02
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The IUPAC name of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide (CID 23101536) is N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide.

What is the SMILES notation for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The canonical SMILES for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cccc(NC(=O)c4ccccc4)c3)o2)cc1Cl.

What is the InChIKey of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

The InChIKey is COQCOIMNKLAEMY-FYWRMAATSA-N. The full InChI is InChI=1S/C28H22ClN3O3S/c1-18-10-11-20(16-24(18)29)25-14-12-23(35-25)13-15-26(33)32-28(36)31-22-9-5-8-21(17-22)30-27(34)19-6-3-2-4-7-19/h2-17H,1H3,(H,30,34)(H2,31,32,33,36)/b15-13+.

What are the key properties of N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide?

N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide has a molecular weight of 516.02 g/mol, XLogP of 6.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide is sourced from PubChem (CID 23101536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).