N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione

C24H22Br2N4O5S3 — CID 88861217

About N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione

N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione (PubChem CID 88861217) has the molecular formula C24H22Br2N4O5S3 and a molecular weight of 702.47 g/mol. Its IUPAC name is N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione
• PubChem CID: 88861217
• Molecular Formula: C24H22Br2N4O5S3
• Molecular Weight: 702.47 g/mol
• Exact Mass: 699.91
• IUPAC Name: N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione
• SMILES: CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(-c2nc(=S)o[nH]2)cc1.O=C1CCC(=O)N1Br
• InChI: InChI=1S/C20H18BrN3O3S3.C4H4BrNO2/c1-2-3-12-24(19-17(21)15-6-4-5-7-16(15)29-19)30(25,26)14-10-8-13(9-11-14)18-22-20(28)27-23-18;5-6-3(7)1-2-4(6)8/h4-11H,2-3,12H2,1H3,(H,22,23,28);1-2H2
• InChIKey: PTTHULYPUFQEAG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 116.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.47
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione?

The IUPAC name of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione (CID 88861217) is N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione.

What is the SMILES notation for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione?

The canonical SMILES for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione is CCCCN(c1sc2ccccc2c1Br)S(=O)(=O)c1ccc(-c2nc(=S)o[nH]2)cc1.O=C1CCC(=O)N1Br.

What is the InChIKey of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione?

The InChIKey is PTTHULYPUFQEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3S3.C4H4BrNO2/c1-2-3-12-24(19-17(21)15-6-4-5-7-16(15)29-19)30(25,26)14-10-8-13(9-11-14)18-22-20(28)27-23-18;5-6-3(7)1-2-4(6)8/h4-11H,2-3,12H2,1H3,(H,22,23,28);1-2H2.

What are the key properties of N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione?

N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione has a molecular weight of 702.47 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-bromo-1-benzothiophen-2-yl)-N-butyl-4-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)benzenesulfonamide;1-bromopyrrolidine-2,5-dione is sourced from PubChem (CID 88861217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).