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

C22H18N2O3S — CID 11880843

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

(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 11880843) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 11880843
• Molecular Formula: C22H18N2O3S
• Molecular Weight: 390.46 g/mol
• Exact Mass: 390.10
• IUPAC Name: (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)c1
• InChI: InChI=1S/C22H18N2O3S/c1-14-7-5-10-16(13-14)23-21(25)18-19(17-11-6-12-28-17)24(27-20(18)22(23)26)15-8-3-2-4-9-15/h2-13,18-20H,1H3/t18-,19+,20+/m1/s1
• InChIKey: LDVDUVVKRUVWQU-AABGKKOBSA-N
• XLogP: 4.11
• TPSA: 49.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.46
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 11880843) is (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-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,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1cccc(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccs3)C2=O)c1.

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

The InChIKey is LDVDUVVKRUVWQU-AABGKKOBSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-7-5-10-16(13-14)23-21(25)18-19(17-11-6-12-28-17)24(27-20(18)22(23)26)15-8-3-2-4-9-15/h2-13,18-20H,1H3/t18-,19+,20+/m1/s1.

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

(3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 390.46 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 11880843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).