ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C28H25N3O7S — CID 98375482

About ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 98375482) has the molecular formula C28H25N3O7S and a molecular weight of 547.59 g/mol. Its IUPAC name is ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 98375482
• Molecular Formula: C28H25N3O7S
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.14
• IUPAC Name: ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)sc2c1CCCC2
• InChI: InChI=1S/C28H25N3O7S/c1-2-37-28(34)21-19-10-6-7-11-20(19)39-27(21)29-25(32)22-23(16-12-14-18(15-13-16)31(35)36)30(38-24(22)26(29)33)17-8-4-3-5-9-17/h3-5,8-9,12-15,22-24H,2,6-7,10-11H2,1H3/t22-,23+,24-/m1/s1
• InChIKey: YOOHXOKNVQNNGU-TZRRMPRUSA-N
• XLogP: 4.76
• TPSA: 119.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	4.76
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 ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 98375482) is ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc([N+](=O)[O-])cc3)C2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YOOHXOKNVQNNGU-TZRRMPRUSA-N. The full InChI is InChI=1S/C28H25N3O7S/c1-2-37-28(34)21-19-10-6-7-11-20(19)39-27(21)29-25(32)22-23(16-12-14-18(15-13-16)31(35)36)30(38-24(22)26(29)33)17-8-4-3-5-9-17/h3-5,8-9,12-15,22-24H,2,6-7,10-11H2,1H3/t22-,23+,24-/m1/s1.

What are the key properties of ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 547.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,3aR,6aR)-3-(4-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 98375482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).