2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C27H22ClN3O4S — CID 98375278

About 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 98375278) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 98375278
• Molecular Formula: C27H22ClN3O4S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H22ClN3O4S/c1-34-18-12-6-15(7-13-18)23-22-24(35-31(23)17-10-8-16(28)9-11-17)26(33)30(25(22)32)27-20(14-29)19-4-2-3-5-21(19)36-27/h6-13,22-24H,2-5H2,1H3/t22-,23+,24-/m1/s1
• InChIKey: WVECGOSHLCROMP-TZRRMPRUSA-N
• XLogP: 5.21
• TPSA: 82.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	5.21
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 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 98375278) is 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is COc1ccc([C@H]2[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@@H]3ON2c2ccc(Cl)cc2)cc1.

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

The InChIKey is WVECGOSHLCROMP-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-34-18-12-6-15(7-13-18)23-22-24(35-31(23)17-10-8-16(28)9-11-17)26(33)30(25(22)32)27-20(14-29)19-4-2-3-5-21(19)36-27/h6-13,22-24H,2-5H2,1H3/t22-,23+,24-/m1/s1.

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

2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 520.01 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 98375278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).