2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

C33H33N5O2S — CID 126302281

About 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile

2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 126302281) has the molecular formula C33H33N5O2S and a molecular weight of 563.73 g/mol. Its IUPAC name is 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
• PubChem CID: 126302281
• Molecular Formula: C33H33N5O2S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)cc1C(C)C
• InChI: InChI=1S/C33H33N5O2S/c1-18(2)26-15-27(19(3)13-30(26)40-8)31-36-29-12-10-9-11-25(29)32(39)38(31)35-17-24-14-20(4)37(22(24)6)33-28(16-34)21(5)23(7)41-33/h9-15,17-18H,1-8H3
• InChIKey: HDVMQTDKFKEOLJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 85.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	7.34
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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?

The IUPAC name of 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile (CID 126302281) is 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile.

What is the SMILES notation for 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?

The canonical SMILES for 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)cc1C(C)C.

What is the InChIKey of 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?

The InChIKey is HDVMQTDKFKEOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2S/c1-18(2)26-15-27(19(3)13-30(26)40-8)31-36-29-12-10-9-11-25(29)32(39)38(31)35-17-24-14-20(4)37(22(24)6)33-28(16-34)21(5)23(7)41-33/h9-15,17-18H,1-8H3.

What are the key properties of 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile?

2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 563.73 g/mol, XLogP of 7.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 126302281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).