benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid

C31H34N4O8S3 — CID 91457025

About benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid

benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid (PubChem CID 91457025) has the molecular formula C31H34N4O8S3 and a molecular weight of 686.83 g/mol. Its IUPAC name is benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid
• PubChem CID: 91457025
• Molecular Formula: C31H34N4O8S3
• Molecular Weight: 686.83 g/mol
• Exact Mass: 686.15
• IUPAC Name: benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid
• SMILES: CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)N(Cc4ccccc4)C(=O)O)csc3N2)C(=O)c2ccccc21
• InChI: InChI=1S/C31H34N4O8S3/c1-30(2,3)14-15-31(4)22-13-9-8-12-21(22)24(36)23(26(31)37)27-33-28-25(45(40,41)34-27)20(18-44-28)16-32-46(42,43)35(29(38)39)17-19-10-6-5-7-11-19/h5-13,18,23,32H,14-17H2,1-4H3,(H,33,34)(H,38,39)/t23?,31-/m1/s1
• InChIKey: PBJZNQKSIUQECK-ORLYWQOISA-N
• XLogP: 4.94
• TPSA: 179.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.83
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?

The IUPAC name of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid (CID 91457025) is benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid.

What is the SMILES notation for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?

The canonical SMILES for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid is CC(C)(C)CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3c(CNS(=O)(=O)N(Cc4ccccc4)C(=O)O)csc3N2)C(=O)c2ccccc21.

What is the InChIKey of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?

The InChIKey is PBJZNQKSIUQECK-ORLYWQOISA-N. The full InChI is InChI=1S/C31H34N4O8S3/c1-30(2,3)14-15-31(4)22-13-9-8-12-21(22)24(36)23(26(31)37)27-33-28-25(45(40,41)34-27)20(18-44-28)16-32-46(42,43)35(29(38)39)17-19-10-6-5-7-11-19/h5-13,18,23,32H,14-17H2,1-4H3,(H,33,34)(H,38,39)/t23?,31-/m1/s1.

What are the key properties of benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid?

benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid has a molecular weight of 686.83 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[[3-[(4R)-4-(3,3-dimethylbutyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-7-yl]methylsulfamoyl]carbamic acid is sourced from PubChem (CID 91457025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).