methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

C33H27BrN4O5 — CID 126285647

About methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate

methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (PubChem CID 126285647) has the molecular formula C33H27BrN4O5 and a molecular weight of 639.51 g/mol. Its IUPAC name is methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
• PubChem CID: 126285647
• Molecular Formula: C33H27BrN4O5
• Molecular Weight: 639.51 g/mol
• Exact Mass: 638.12
• IUPAC Name: methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1
• InChI: InChI=1S/C33H27BrN4O5/c1-19-15-23(20(2)37(19)25-10-12-26(13-11-25)42-21(3)33(40)41-4)18-35-38-31(36-28-8-6-5-7-27(28)32(38)39)30-17-22-16-24(34)9-14-29(22)43-30/h5-18,21H,1-4H3/t21-/m0/s1
• InChIKey: GZZJHENMBRYXAP-NRFANRHFSA-N
• XLogP: 6.80
• TPSA: 100.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate (CID 126285647) is methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is COC(=O)[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(-c4cc5cc(Br)ccc5o4)nc4ccccc4c3=O)c2C)cc1.

What is the InChIKey of methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

The InChIKey is GZZJHENMBRYXAP-NRFANRHFSA-N. The full InChI is InChI=1S/C33H27BrN4O5/c1-19-15-23(20(2)37(19)25-10-12-26(13-11-25)42-21(3)33(40)41-4)18-35-38-31(36-28-8-6-5-7-27(28)32(38)39)30-17-22-16-24(34)9-14-29(22)43-30/h5-18,21H,1-4H3/t21-/m0/s1.

What are the key properties of methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate?

methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate has a molecular weight of 639.51 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-[3-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 126285647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).