2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate

C13H15NO5S2 — CID 14390578

IUPAC2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C13H15NO5S2/c1-8(2)7-18-13(15)19-10-4-3-9-5-12(21(14,16)17)20-11(9)6-10/h3-6,8H,7H2,1-2H3,(H2,14,16,17)
InChIKeyKJWAKZHPMNJIJQ-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.72
Rot. Bonds4

About 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate

2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate (PubChem CID 14390578) has the molecular formula C13H15NO5S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate.

Molecular Properties

Compound Name2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate
PubChem CID14390578
Molecular FormulaC13H15NO5S2
Molecular Weight329.40 g/mol
Exact Mass329.04
IUPAC Name2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate
SMILESCC(C)COC(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1
InChIInChI=1S/C13H15NO5S2/c1-8(2)7-18-13(15)19-10-4-3-9-5-12(21(14,16)17)20-11(9)6-10/h3-6,8H,7H2,1-2H3,(H2,14,16,17)
InChIKeyKJWAKZHPMNJIJQ-UHFFFAOYSA-N
XLogP2.72
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate?
The IUPAC name of 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate (CID 14390578) is 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate.
What is the SMILES notation for 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate?
The canonical SMILES for 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate is CC(C)COC(=O)Oc1ccc2cc(S(N)(=O)=O)sc2c1.
What is the InChIKey of 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate?
The InChIKey is KJWAKZHPMNJIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S2/c1-8(2)7-18-13(15)19-10-4-3-9-5-12(21(14,16)17)20-11(9)6-10/h3-6,8H,7H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate?
2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate has a molecular weight of 329.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2-sulfamoyl-1-benzothiophen-6-yl) carbonate is sourced from PubChem (CID 14390578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).