(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C24H20N4O5S2 — CID 17176205

About (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 17176205) has the molecular formula C24H20N4O5S2 and a molecular weight of 508.58 g/mol. Its IUPAC name is (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 17176205
• Molecular Formula: C24H20N4O5S2
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.09
• IUPAC Name: (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
• InChI: InChI=1S/C24H20N4O5S2/c29-23(13-8-17-4-3-6-20(16-17)28(30)31)26-24(34)25-19-9-11-21(12-10-19)35(32,33)27-15-14-18-5-1-2-7-22(18)27/h1-13,16H,14-15H2,(H2,25,26,29,34)/b13-8+
• InChIKey: CKGPLPYZDYWUSD-MDWZMJQESA-N
• XLogP: 3.87
• TPSA: 121.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 17176205) is (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.

What is the InChIKey of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

The InChIKey is CKGPLPYZDYWUSD-MDWZMJQESA-N. The full InChI is InChI=1S/C24H20N4O5S2/c29-23(13-8-17-4-3-6-20(16-17)28(30)31)26-24(34)25-19-9-11-21(12-10-19)35(32,33)27-15-14-18-5-1-2-7-22(18)27/h1-13,16H,14-15H2,(H2,25,26,29,34)/b13-8+.

What are the key properties of (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?

(E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 508.58 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 17176205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).