4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile

C35H31N3O3S — CID 23798871

About 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile

4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile (PubChem CID 23798871) has the molecular formula C35H31N3O3S and a molecular weight of 573.72 g/mol. Its IUPAC name is 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile
• PubChem CID: 23798871
• Molecular Formula: C35H31N3O3S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.21
• IUPAC Name: 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile
• SMILES: Cc1cccc(N2C(=O)C3C(c4ccc(C#N)cc4)C(C(=O)c4cccs4)C(c4ccc(C(C)(C)C)cc4)N3C2=O)c1
• InChI: InChI=1S/C35H31N3O3S/c1-21-7-5-8-26(19-21)37-33(40)31-28(23-12-10-22(20-36)11-13-23)29(32(39)27-9-6-18-42-27)30(38(31)34(37)41)24-14-16-25(17-15-24)35(2,3)4/h5-19,28-31H,1-4H3
• InChIKey: RQABKTPENHRAQK-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 81.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile?

The IUPAC name of 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile (CID 23798871) is 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile.

What is the SMILES notation for 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile?

The canonical SMILES for 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile is Cc1cccc(N2C(=O)C3C(c4ccc(C#N)cc4)C(C(=O)c4cccs4)C(c4ccc(C(C)(C)C)cc4)N3C2=O)c1.

What is the InChIKey of 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile?

The InChIKey is RQABKTPENHRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O3S/c1-21-7-5-8-26(19-21)37-33(40)31-28(23-12-10-22(20-36)11-13-23)29(32(39)27-9-6-18-42-27)30(38(31)34(37)41)24-14-16-25(17-15-24)35(2,3)4/h5-19,28-31H,1-4H3.

What are the key properties of 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile?

4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile has a molecular weight of 573.72 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-tert-butylphenyl)-2-(3-methylphenyl)-1,3-dioxo-6-(thiophene-2-carbonyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-7-yl]benzonitrile is sourced from PubChem (CID 23798871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).