[5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium

C21H33N5O5S3+2 — CID 142883095

About [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium

[5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium (PubChem CID 142883095) has the molecular formula C21H33N5O5S3+2 and a molecular weight of 531.73 g/mol. Its IUPAC name is [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium.

Molecular Properties

• Compound Name: [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium
• PubChem CID: 142883095
• Molecular Formula: C21H33N5O5S3+2
• Molecular Weight: 531.73 g/mol
• Exact Mass: 531.16
• IUPAC Name: [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium
• SMILES: CC(C)c1coc(C([NH2+]C2=NS(=O)N=C2[NH2+]c2csc(S(=O)(=O)NC(C)(C)C)c2O)C(C)C)c1
• InChI: InChI=1S/C21H31N5O5S3/c1-11(2)13-8-15(31-9-13)16(12(3)4)23-19-18(24-33(28)25-19)22-14-10-32-20(17(14)27)34(29,30)26-21(5,6)7/h8-12,16,26-27H,1-7H3,(H,22,24)(H,23,25)/p+2
• InChIKey: XTPGZSMSAIYNOG-UHFFFAOYSA-P
• XLogP: 1.79
• TPSA: 154.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.73
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium?

The IUPAC name of [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium (CID 142883095) is [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium.

What is the SMILES notation for [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium?

The canonical SMILES for [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium is CC(C)c1coc(C([NH2+]C2=NS(=O)N=C2[NH2+]c2csc(S(=O)(=O)NC(C)(C)C)c2O)C(C)C)c1.

What is the InChIKey of [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium?

The InChIKey is XTPGZSMSAIYNOG-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H31N5O5S3/c1-11(2)13-8-15(31-9-13)16(12(3)4)23-19-18(24-33(28)25-19)22-14-10-32-20(17(14)27)34(29,30)26-21(5,6)7/h8-12,16,26-27H,1-7H3,(H,22,24)(H,23,25)/p+2.

What are the key properties of [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium?

[5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium has a molecular weight of 531.73 g/mol, XLogP of 1.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(tert-butylsulfamoyl)-4-hydroxythiophen-3-yl]-[4-[[2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]azaniumyl]-1-oxo-1,2,5-thiadiazol-3-yl]azanium is sourced from PubChem (CID 142883095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).