4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide

C26H23N5O5S2 — CID 2880732

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide (PubChem CID 2880732) has the molecular formula C26H23N5O5S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
• PubChem CID: 2880732
• Molecular Formula: C26H23N5O5S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.11
• IUPAC Name: 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)s1
• InChI: InChI=1S/C26H23N5O5S2/c1-2-22-28-29-26(37-22)30-38(35,36)18-13-11-17(12-14-18)27-21(32)10-5-15-31-24(33)19-8-3-6-16-7-4-9-20(23(16)19)25(31)34/h3-4,6-9,11-14H,2,5,10,15H2,1H3,(H,27,32)(H,29,30)
• InChIKey: YTYSQMSVEWFTEG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 138.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide?

The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide (CID 2880732) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide.

What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide?

The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c45)C3=O)cc2)s1.

What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide?

The InChIKey is YTYSQMSVEWFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O5S2/c1-2-22-28-29-26(37-22)30-38(35,36)18-13-11-17(12-14-18)27-21(32)10-5-15-31-24(33)19-8-3-6-16-7-4-9-20(23(16)19)25(31)34/h3-4,6-9,11-14H,2,5,10,15H2,1H3,(H,27,32)(H,29,30).

What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide?

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide has a molecular weight of 549.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]butanamide is sourced from PubChem (CID 2880732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).