(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H22N2O4S — CID 98349913

About (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98349913) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98349913
• Molecular Formula: C24H22N2O4S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.13
• IUPAC Name: (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1
• InChI: InChI=1S/C24H22N2O4S/c1-2-14-29-18-12-10-16(11-13-18)25-23(27)20-21(19-9-6-15-31-19)26(30-22(20)24(25)28)17-7-4-3-5-8-17/h3-13,15,20-22H,2,14H2,1H3/t20-,21+,22-/m1/s1
• InChIKey: WZGPSKSACMITHU-BHIFYINESA-N
• XLogP: 4.59
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98349913) is (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)cc1.

What is the InChIKey of (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is WZGPSKSACMITHU-BHIFYINESA-N. The full InChI is InChI=1S/C24H22N2O4S/c1-2-14-29-18-12-10-16(11-13-18)25-23(27)20-21(19-9-6-15-31-19)26(30-22(20)24(25)28)17-7-4-3-5-8-17/h3-13,15,20-22H,2,14H2,1H3/t20-,21+,22-/m1/s1.

What are the key properties of (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 434.52 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-2-phenyl-5-(4-propoxyphenyl)-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98349913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).