2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

C27H26BrN5OS — CID 126322163

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

2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (PubChem CID 126322163) has the molecular formula C27H26BrN5OS and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 126322163
• Molecular Formula: C27H26BrN5OS
• Molecular Weight: 548.51 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C
• InChI: InChI=1S/C27H26BrN5OS/c1-4-7-25-31-23-11-10-19(28)13-21(23)26(34)33(25)30-15-18-12-16(2)32(17(18)3)27-22(14-29)20-8-5-6-9-24(20)35-27/h10-13,15H,4-9H2,1-3H3
• InChIKey: XCBDBACYXPISLH-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 75.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile (CID 126322163) is 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-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-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2sc3c(c2C#N)CCCC3)c1C.

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

The InChIKey is XCBDBACYXPISLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5OS/c1-4-7-25-31-23-11-10-19(28)13-21(23)26(34)33(25)30-15-18-12-16(2)32(17(18)3)27-22(14-29)20-8-5-6-9-24(20)35-27/h10-13,15H,4-9H2,1-3H3.

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

2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile has a molecular weight of 548.51 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 126322163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).