(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C18H23N3O3S — CID 91906019

IUPAC(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3cccs3)C[C@H]2C1=O
InChIInChI=1S/C18H23N3O3S/c22-16-5-1-6-20(16)7-3-8-21-17(23)14-11-19(12-15(14)18(21)24)10-13-4-2-9-25-13/h2,4,9,14-15H,1,3,5-8,10-12H2/t14-,15+
InChIKeyIUZCSFSZBRYUOP-GASCZTMLSA-N
MW361.47 g/mol
LogP1.18
Rot. Bonds6

About (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91906019) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91906019
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3cccs3)C[C@H]2C1=O
InChIInChI=1S/C18H23N3O3S/c22-16-5-1-6-20(16)7-3-8-21-17(23)14-11-19(12-15(14)18(21)24)10-13-4-2-9-25-13/h2,4,9,14-15H,1,3,5-8,10-12H2/t14-,15+
InChIKeyIUZCSFSZBRYUOP-GASCZTMLSA-N
XLogP1.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[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 (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91906019) is (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is O=C1CCCN1CCCN1C(=O)[C@H]2CN(Cc3cccs3)C[C@H]2C1=O.
What is the InChIKey of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is IUZCSFSZBRYUOP-GASCZTMLSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-16-5-1-6-20(16)7-3-8-21-17(23)14-11-19(12-15(14)18(21)24)10-13-4-2-9-25-13/h2,4,9,14-15H,1,3,5-8,10-12H2/t14-,15+.
What are the key properties of (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 361.47 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-2-ylmethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91906019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).