2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C32H25N5O2S — CID 126314768

About 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126314768) has the molecular formula C32H25N5O2S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126314768
• Molecular Formula: C32H25N5O2S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C32H25N5O2S/c1-19-15-22(20(2)36(19)32-25(17-33)23-10-5-8-14-29(23)40-32)18-34-37-30(28-16-21-9-3-7-13-27(21)39-28)35-26-12-6-4-11-24(26)31(37)38/h3-4,6-7,9,11-13,15-16,18H,5,8,10,14H2,1-2H3
• InChIKey: YBMSCUAWLSKLLX-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 89.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126314768) is 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is Cc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(C)n1-c1sc2c(c1C#N)CCCC2.

What is the InChIKey of 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The InChIKey is YBMSCUAWLSKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N5O2S/c1-19-15-22(20(2)36(19)32-25(17-33)23-10-5-8-14-29(23)40-32)18-34-37-30(28-16-21-9-3-7-13-27(21)39-28)35-26-12-6-4-11-24(26)31(37)38/h3-4,6-7,9,11-13,15-16,18H,5,8,10,14H2,1-2H3.

What are the key properties of 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 543.65 g/mol, XLogP of 6.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126314768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).