methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate

C13H17NO5S2 — CID 125138313

IUPACmethyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H17NO5S2/c1-7-6-20-11(13(15)18-2)12(7)21(16,17)14-9-5-8-3-4-10(9)19-8/h6,8-10,14H,3-5H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyILCGPLQYLQOZJP-OPRDCNLKSA-N
MW331.42 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate

methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 125138313) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate
PubChem CID125138313
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Namemethyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1S(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H17NO5S2/c1-7-6-20-11(13(15)18-2)12(7)21(16,17)14-9-5-8-3-4-10(9)19-8/h6,8-10,14H,3-5H2,1-2H3/t8-,9-,10-/m1/s1
InChIKeyILCGPLQYLQOZJP-OPRDCNLKSA-N
XLogP1.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate 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 methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate (CID 125138313) is methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1scc(C)c1S(=O)(=O)N[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is ILCGPLQYLQOZJP-OPRDCNLKSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-7-6-20-11(13(15)18-2)12(7)21(16,17)14-9-5-8-3-4-10(9)19-8/h6,8-10,14H,3-5H2,1-2H3/t8-,9-,10-/m1/s1.
What are the key properties of methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate?
methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 125138313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).