5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide

C13H15NO2S — CID 15686550

IUPAC5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESO=S1(=O)CC2=C(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C13H15NO2S/c15-17(16)9-12-7-14(8-13(12)10-17)6-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyMUYCCLDKHCAJHV-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.23
Rot. Bonds2

About 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide

5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide (PubChem CID 15686550) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide.

Molecular Properties

Compound Name5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide
PubChem CID15686550
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide
SMILESO=S1(=O)CC2=C(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C13H15NO2S/c15-17(16)9-12-7-14(8-13(12)10-17)6-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyMUYCCLDKHCAJHV-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The IUPAC name of 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide (CID 15686550) is 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide.
What is the SMILES notation for 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The canonical SMILES for 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide is O=S1(=O)CC2=C(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide?
The InChIKey is MUYCCLDKHCAJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c15-17(16)9-12-7-14(8-13(12)10-17)6-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide?
5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide has a molecular weight of 249.33 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1,3,4,6-tetrahydrothieno[3,4-c]pyrrole 2,2-dioxide is sourced from PubChem (CID 15686550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).