4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C22H22N2O2S — CID 5297672

IUPAC4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCSc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C3CCCN32)cc1
InChIInChI=1S/C22H22N2O2S/c1-27-16-11-9-14(10-12-16)20-19-18(17-8-5-13-23(17)20)21(25)24(22(19)26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3
InChIKeyQHRYYIWWVCYYGL-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.73
Rot. Bonds3

About 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 5297672) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID5297672
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESCSc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C3CCCN32)cc1
InChIInChI=1S/C22H22N2O2S/c1-27-16-11-9-14(10-12-16)20-19-18(17-8-5-13-23(17)20)21(25)24(22(19)26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3
InChIKeyQHRYYIWWVCYYGL-UHFFFAOYSA-N
XLogP3.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-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 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 5297672) is 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is CSc1ccc(C2C3C(=O)N(c4ccccc4)C(=O)C3C3CCCN32)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is QHRYYIWWVCYYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-27-16-11-9-14(10-12-16)20-19-18(17-8-5-13-23(17)20)21(25)24(22(19)26)15-6-3-2-4-7-15/h2-4,6-7,9-12,17-20H,5,8,13H2,1H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 378.50 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-2-phenyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 5297672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).