(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione

C21H18N2O3S — CID 23256537

IUPAC(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](c3ccccc3)N[C@@]3(CCSC3=O)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-18-15-16(19(25)23(18)14-9-5-2-6-10-14)21(11-12-27-20(21)26)22-17(15)13-7-3-1-4-8-13/h1-10,15-17,22H,11-12H2/t15-,16-,17+,21+/m1/s1
InChIKeyWSBOREJYCWWBNX-VWXURSGXSA-N
MW378.45 g/mol
LogP2.54
Rot. Bonds2

About (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione

(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione (PubChem CID 23256537) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione.

Molecular Properties

Compound Name(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione
PubChem CID23256537
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione
SMILESO=C1[C@H]2[C@H](c3ccccc3)N[C@@]3(CCSC3=O)[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C21H18N2O3S/c24-18-15-16(19(25)23(18)14-9-5-2-6-10-14)21(11-12-27-20(21)26)22-17(15)13-7-3-1-4-8-13/h1-10,15-17,22H,11-12H2/t15-,16-,17+,21+/m1/s1
InChIKeyWSBOREJYCWWBNX-VWXURSGXSA-N
XLogP2.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione?
The IUPAC name of (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione (CID 23256537) is (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione.
What is the SMILES notation for (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione?
The canonical SMILES for (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione is O=C1[C@H]2[C@H](c3ccccc3)N[C@@]3(CCSC3=O)[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione?
The InChIKey is WSBOREJYCWWBNX-VWXURSGXSA-N. The full InChI is InChI=1S/C21H18N2O3S/c24-18-15-16(19(25)23(18)14-9-5-2-6-10-14)21(11-12-27-20(21)26)22-17(15)13-7-3-1-4-8-13/h1-10,15-17,22H,11-12H2/t15-,16-,17+,21+/m1/s1.
What are the key properties of (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione?
(1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione has a molecular weight of 378.45 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aS,6aR)-1,5-diphenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-thiolane]-2',4,6-trione is sourced from PubChem (CID 23256537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).