ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C24H19ClN2O5S — CID 1188605

About ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 1188605) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• PubChem CID: 1188605
• Molecular Formula: C24H19ClN2O5S
• Molecular Weight: 482.95 g/mol
• Exact Mass: 482.07
• IUPAC Name: ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3cccs3)C2=O)cc1
• InChI: InChI=1S/C24H19ClN2O5S/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-33-18)27(32-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20-,21+/m1/s1
• InChIKey: PKKVEPJHYSGKOU-NJYVYQBISA-N
• XLogP: 4.63
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.95
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The IUPAC name of ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 1188605) is ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@@H]3c3cccs3)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

The InChIKey is PKKVEPJHYSGKOU-NJYVYQBISA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-33-18)27(32-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20-,21+/m1/s1.

What are the key properties of ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?

ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 482.95 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S,3aR,6aS)-2-(4-chlorophenyl)-4,6-dioxo-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 1188605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).