N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide

C24H21Cl2N3O3S — CID 5202888

About N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide

N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide (PubChem CID 5202888) has the molecular formula C24H21Cl2N3O3S and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide.

Molecular Properties

• Compound Name: N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide
• PubChem CID: 5202888
• Molecular Formula: C24H21Cl2N3O3S
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.07
• IUPAC Name: N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide
• SMILES: CCCC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1
• InChI: InChI=1S/C24H21Cl2N3O3S/c1-2-4-21(30)27-15-7-9-16(10-8-15)28-24(33)29-22(31)14-12-17-11-13-20(32-17)18-5-3-6-19(25)23(18)26/h3,5-14H,2,4H2,1H3,(H,27,30)(H2,28,29,31,33)
• InChIKey: PCRSXVGAEZFILS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 83.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	6.52
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-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide?

The IUPAC name of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide (CID 5202888) is N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide.

What is the SMILES notation for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide?

The canonical SMILES for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)C=Cc2ccc(-c3cccc(Cl)c3Cl)o2)cc1.

What is the InChIKey of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide?

The InChIKey is PCRSXVGAEZFILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3S/c1-2-4-21(30)27-15-7-9-16(10-8-15)28-24(33)29-22(31)14-12-17-11-13-20(32-17)18-5-3-6-19(25)23(18)26/h3,5-14H,2,4H2,1H3,(H,27,30)(H2,28,29,31,33).

What are the key properties of N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide?

N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide has a molecular weight of 502.42 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoylcarbamothioylamino]phenyl]butanamide is sourced from PubChem (CID 5202888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).