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

C26H21N3O3S — CID 98232401

About 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 98232401) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 98232401
• Molecular Formula: C26H21N3O3S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.13
• IUPAC Name: 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)sc2c1CCCC2
• InChI: InChI=1S/C26H21N3O3S/c27-15-19-18-13-7-8-14-20(18)33-26(19)28-24(30)21-22(16-9-3-1-4-10-16)29(32-23(21)25(28)31)17-11-5-2-6-12-17/h1-6,9-12,21-23H,7-8,13-14H2/t21-,22+,23-/m1/s1
• InChIKey: XZNBMIFJAYRVKG-XPWALMASSA-N
• XLogP: 4.55
• TPSA: 73.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 98232401) is 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is N#Cc1c(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3)C2=O)sc2c1CCCC2.

What is the InChIKey of 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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 XZNBMIFJAYRVKG-XPWALMASSA-N. The full InChI is InChI=1S/C26H21N3O3S/c27-15-19-18-13-7-8-14-20(18)33-26(19)28-24(30)21-22(16-9-3-1-4-10-16)29(32-23(21)25(28)31)17-11-5-2-6-12-17/h1-6,9-12,21-23H,7-8,13-14H2/t21-,22+,23-/m1/s1.

What are the key properties of 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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)-4,6-dioxo-2,3-diphenyl-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 455.54 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,3aR,6aR)-4,6-dioxo-2,3-diphenyl-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 98232401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).