methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate

C25H21N3O7S — CID 98137487

About methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 98137487) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 98137487
• Molecular Formula: C25H21N3O7S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.11
• IUPAC Name: methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)sc(C)c1C
• InChI: InChI=1S/C25H21N3O7S/c1-13-14(2)36-24(18(13)25(31)34-3)26-22(29)19-20(15-8-7-11-17(12-15)28(32)33)27(35-21(19)23(26)30)16-9-5-4-6-10-16/h4-12,19-21H,1-3H3/t19-,20+,21+/m1/s1
• InChIKey: QAVGYZMLNOINKU-HKBOAZHASA-N
• XLogP: 4.11
• TPSA: 119.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate (CID 98137487) is methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cccc([N+](=O)[O-])c3)C2=O)sc(C)c1C.

What is the InChIKey of methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is QAVGYZMLNOINKU-HKBOAZHASA-N. The full InChI is InChI=1S/C25H21N3O7S/c1-13-14(2)36-24(18(13)25(31)34-3)26-22(29)19-20(15-8-7-11-17(12-15)28(32)33)27(35-21(19)23(26)30)16-9-5-4-6-10-16/h4-12,19-21H,1-3H3/t19-,20+,21+/m1/s1.

What are the key properties of methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 507.52 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,3aR,6aS)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 98137487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).