(4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione

C31H23N3O3S — CID 2425327

About (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione

(4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione (PubChem CID 2425327) has the molecular formula C31H23N3O3S and a molecular weight of 517.61 g/mol. Its IUPAC name is (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
• PubChem CID: 2425327
• Molecular Formula: C31H23N3O3S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.15
• IUPAC Name: (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
• SMILES: COc1ccc(CN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C31H23N3O3S/c1-37-24-15-13-21(14-16-24)19-33-30(35)26-11-6-5-10-25(26)27(31(33)36)18-22-20-34(23-8-3-2-4-9-23)32-29(22)28-12-7-17-38-28/h2-18,20H,19H2,1H3/b27-18-
• InChIKey: MIMBVYAFPXCPNH-IMRQLAEWSA-N
• XLogP: 6.33
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?

The IUPAC name of (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione (CID 2425327) is (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione.

What is the SMILES notation for (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?

The canonical SMILES for (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione is COc1ccc(CN2C(=O)/C(=C\c3cn(-c4ccccc4)nc3-c3cccs3)c3ccccc3C2=O)cc1.

What is the InChIKey of (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?

The InChIKey is MIMBVYAFPXCPNH-IMRQLAEWSA-N. The full InChI is InChI=1S/C31H23N3O3S/c1-37-24-15-13-21(14-16-24)19-33-30(35)26-11-6-5-10-25(26)27(31(33)36)18-22-20-34(23-8-3-2-4-9-23)32-29(22)28-12-7-17-38-28/h2-18,20H,19H2,1H3/b27-18-.

What are the key properties of (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione?

(4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione has a molecular weight of 517.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-[(4-methoxyphenyl)methyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione is sourced from PubChem (CID 2425327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).