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

C27H18ClN3O5S — CID 98347921

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

(3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98347921) has the molecular formula C27H18ClN3O5S and a molecular weight of 531.98 g/mol. Its IUPAC name is (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98347921
• Molecular Formula: C27H18ClN3O5S
• Molecular Weight: 531.98 g/mol
• Exact Mass: 531.07
• IUPAC Name: (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)C(=O)N1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H18ClN3O5S/c28-17-8-12-18(13-9-17)29-26(32)23-24(30(36-25(23)27(29)33)19-4-2-1-3-5-19)22-15-14-21(37-22)16-6-10-20(11-7-16)31(34)35/h1-15,23-25H/t23-,24-,25+/m1/s1
• InChIKey: ACWZLUCEXNVHEH-SDHSZQHLSA-N
• XLogP: 6.03
• TPSA: 92.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98347921) is (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)C(=O)N1c1ccc(Cl)cc1.

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

The InChIKey is ACWZLUCEXNVHEH-SDHSZQHLSA-N. The full InChI is InChI=1S/C27H18ClN3O5S/c28-17-8-12-18(13-9-17)29-26(32)23-24(30(36-25(23)27(29)33)19-4-2-1-3-5-19)22-15-14-21(37-22)16-6-10-20(11-7-16)31(34)35/h1-15,23-25H/t23-,24-,25+/m1/s1.

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

(3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 531.98 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-5-(4-chlorophenyl)-3-[5-(4-nitrophenyl)thiophen-2-yl]-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98347921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).