(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

C20H17ClN2O3S — CID 6357022

IUPAC(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C20H17ClN2O3S/c21-11-5-7-12(8-6-11)23-19(25)15-13-3-1-9-22(13)17(16(15)20(23)26)18(24)14-4-2-10-27-14/h2,4-8,10,13,15-17H,1,3,9H2/t13-,15+,16-,17+/m1/s1
InChIKeyGSWJGDVCOGRWDV-XBVQOTNRSA-N
MW400.89 g/mol
LogP3.24
Rot. Bonds3

About (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione

(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (PubChem CID 6357022) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
PubChem CID6357022
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
SMILESO=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21
InChIInChI=1S/C20H17ClN2O3S/c21-11-5-7-12(8-6-11)23-19(25)15-13-3-1-9-22(13)17(16(15)20(23)26)18(24)14-4-2-10-27-14/h2,4-8,10,13,15-17H,1,3,9H2/t13-,15+,16-,17+/m1/s1
InChIKeyGSWJGDVCOGRWDV-XBVQOTNRSA-N
XLogP3.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione with MolForge

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Related Compounds

(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99978935
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 99983625
(3aS,4S,8aR,8bR)-4-(4-chlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7174830
(3aR,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(4-methoxyphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 51458905
(3aS,4S,8aS,8bR)-4-(4-chlorobenzoyl)-2-(3,4-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7741082
(3aS,4R,8aR,8bR)-4-(4-chlorobenzoyl)-2-(3,5-dimethylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 124794263
4-(2-chlorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4909186
4-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4904369
4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 4909808
(3aR,4S,8aS,8bS)-4-(4-fluorobenzoyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100821415
(3aR,4S,8aR,8bS)-4-(4-methylbenzoyl)-2-(4-methylphenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 7631860
(3aR,4S,8aS,8bR)-4-benzoyl-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 100857074

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The IUPAC name of (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione (CID 6357022) is (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione.
What is the SMILES notation for (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The canonical SMILES for (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]2[C@H]2CCCN21.
What is the InChIKey of (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
The InChIKey is GSWJGDVCOGRWDV-XBVQOTNRSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c21-11-5-7-12(8-6-11)23-19(25)15-13-3-1-9-22(13)17(16(15)20(23)26)18(24)14-4-2-10-27-14/h2,4-8,10,13,15-17H,1,3,9H2/t13-,15+,16-,17+/m1/s1.
What are the key properties of (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione?
(3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione has a molecular weight of 400.89 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR,8bR)-2-(4-chlorophenyl)-4-(thiophene-2-carbonyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione is sourced from PubChem (CID 6357022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).