methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H33BrN2O6S — CID 99673076

About methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 99673076) has the molecular formula C32H33BrN2O6S and a molecular weight of 653.60 g/mol. Its IUPAC name is methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 99673076
• Molecular Formula: C32H33BrN2O6S
• Molecular Weight: 653.60 g/mol
• Exact Mass: 652.12
• IUPAC Name: methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cc(Br)ccc3OC)C2=O)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C32H33BrN2O6S/c1-32(2,3)17-11-13-20-23(15-17)42-30(24(20)31(38)40-5)34-28(36)25-26(21-16-18(33)12-14-22(21)39-4)35(41-27(25)29(34)37)19-9-7-6-8-10-19/h6-10,12,14,16-17,25-27H,11,13,15H2,1-5H3/t17-,25-,26+,27+/m1/s1
• InChIKey: SKWSTHUBXPHTHA-BTFUGRFPSA-N
• XLogP: 6.51
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 99673076) is methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(N2C(=O)[C@H]3[C@H](ON(c4ccccc4)[C@H]3c3cc(Br)ccc3OC)C2=O)sc2c1CC[C@@H](C(C)(C)C)C2.

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

The InChIKey is SKWSTHUBXPHTHA-BTFUGRFPSA-N. The full InChI is InChI=1S/C32H33BrN2O6S/c1-32(2,3)17-11-13-20-23(15-17)42-30(24(20)31(38)40-5)34-28(36)25-26(21-16-18(33)12-14-22(21)39-4)35(41-27(25)29(34)37)19-9-7-6-8-10-19/h6-10,12,14,16-17,25-27H,11,13,15H2,1-5H3/t17-,25-,26+,27+/m1/s1.

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

methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 653.60 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-2-[(3R,3aR,6aS)-3-(5-bromo-2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 99673076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).