5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

C26H20N4O5S — CID 17115620

About 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide

5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115620) has the molecular formula C26H20N4O5S and a molecular weight of 500.54 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
• PubChem CID: 17115620
• Molecular Formula: C26H20N4O5S
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.12
• IUPAC Name: 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
• SMILES: O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1
• InChI: InChI=1S/C26H20N4O5S/c31-24(15-17-5-2-1-3-6-17)27-19-9-11-20(12-10-19)28-26(36)29-25(32)23-14-13-22(35-23)18-7-4-8-21(16-18)30(33)34/h1-14,16H,15H2,(H,27,31)(H2,28,29,32,36)
• InChIKey: MZUUPEVMVWNHJX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 126.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The IUPAC name of 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide (CID 17115620) is 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide.

What is the SMILES notation for 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The canonical SMILES for 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is O=C(Cc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1.

What is the InChIKey of 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

The InChIKey is MZUUPEVMVWNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5S/c31-24(15-17-5-2-1-3-6-17)27-19-9-11-20(12-10-19)28-26(36)29-25(32)23-14-13-22(35-23)18-7-4-8-21(16-18)30(33)34/h1-14,16H,15H2,(H,27,31)(H2,28,29,32,36).

What are the key properties of 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide?

5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).