(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

C10H15NO2S — CID 46201749

IUPAC(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C10H15NO2S/c1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13/h7-8H,2-6H2,1H3/t7-,8+
InChIKeyQCWXMZPKEOFJOS-OCAPTIKFSA-N
MW213.30 g/mol
LogP1.13
Rot. Bonds3

About (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (PubChem CID 46201749) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
PubChem CID46201749
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCN1C(=O)[C@H]2CSC[C@H]2C1=O
InChIInChI=1S/C10H15NO2S/c1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13/h7-8H,2-6H2,1H3/t7-,8+
InChIKeyQCWXMZPKEOFJOS-OCAPTIKFSA-N
XLogP1.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione 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 (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione (CID 46201749) is (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is CCCCN1C(=O)[C@H]2CSC[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is QCWXMZPKEOFJOS-OCAPTIKFSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-2-3-4-11-9(12)7-5-14-6-8(7)10(11)13/h7-8H,2-6H2,1H3/t7-,8+.
What are the key properties of (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 213.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-butyl-1,3,3a,6a-tetrahydrothieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 46201749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).