4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

C26H21BrN4O4S — CID 2542551

About 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one

4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 2542551) has the molecular formula C26H21BrN4O4S and a molecular weight of 565.45 g/mol. Its IUPAC name is 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

• Compound Name: 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
• PubChem CID: 2542551
• Molecular Formula: C26H21BrN4O4S
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.05
• IUPAC Name: 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one
• SMILES: COc1ccc(-n2c(O)c(C=Nc3ccnn3Cc3ccc(Br)s3)c3ccccc3c2=O)cc1OC
• InChI: InChI=1S/C26H21BrN4O4S/c1-34-21-9-7-16(13-22(21)35-2)31-25(32)19-6-4-3-5-18(19)20(26(31)33)14-28-24-11-12-29-30(24)15-17-8-10-23(27)36-17/h3-14,33H,15H2,1-2H3
• InChIKey: KOEIDZDIAVZJQE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 90.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?

The IUPAC name of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one (CID 2542551) is 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one.

What is the SMILES notation for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?

The canonical SMILES for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is COc1ccc(-n2c(O)c(C=Nc3ccnn3Cc3ccc(Br)s3)c3ccccc3c2=O)cc1OC.

What is the InChIKey of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?

The InChIKey is KOEIDZDIAVZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O4S/c1-34-21-9-7-16(13-22(21)35-2)31-25(32)19-6-4-3-5-18(19)20(26(31)33)14-28-24-11-12-29-30(24)15-17-8-10-23(27)36-17/h3-14,33H,15H2,1-2H3.

What are the key properties of 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one?

4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 565.45 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(5-bromothiophen-2-yl)methyl]pyrazol-3-yl]iminomethyl]-2-(3,4-dimethoxyphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2542551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).