ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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

C28H24Cl2N2O5S — CID 98374865

About ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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 98374865) has the molecular formula C28H24Cl2N2O5S and a molecular weight of 571.48 g/mol. Its IUPAC name is ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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: 98374865
• Molecular Formula: C28H24Cl2N2O5S
• Molecular Weight: 571.48 g/mol
• Exact Mass: 570.08
• IUPAC Name: ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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(Cl)cc3Cl)C2=O)sc2c1CCCC2
• InChI: InChI=1S/C28H24Cl2N2O5S/c1-2-36-28(35)21-18-10-6-7-11-20(18)38-27(21)31-25(33)22-23(17-13-12-15(29)14-19(17)30)32(37-24(22)26(31)34)16-8-4-3-5-9-16/h3-5,8-9,12-14,22-24H,2,6-7,10-11H2,1H3/t22-,23-,24+/m0/s1
• InChIKey: BEHKNDPLVAUERG-KMDXXIMOSA-N
• XLogP: 6.16
• TPSA: 76.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	6.16
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 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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 98374865) is ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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(Cl)cc3Cl)C2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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 BEHKNDPLVAUERG-KMDXXIMOSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5S/c1-2-36-28(35)21-18-10-6-7-11-20(18)38-27(21)31-25(33)22-23(17-13-12-15(29)14-19(17)30)32(37-24(22)26(31)34)16-8-4-3-5-9-16/h3-5,8-9,12-14,22-24H,2,6-7,10-11H2,1H3/t22-,23-,24+/m0/s1.

What are the key properties of ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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,3aS,6aR)-3-(2,4-dichlorophenyl)-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 571.48 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3R,3aS,6aR)-3-(2,4-dichlorophenyl)-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 98374865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).