2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione

C31H25ClFN3O3S — CID 57433911

About 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione

2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione (PubChem CID 57433911) has the molecular formula C31H25ClFN3O3S and a molecular weight of 574.08 g/mol. Its IUPAC name is 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione
• PubChem CID: 57433911
• Molecular Formula: C31H25ClFN3O3S
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.13
• IUPAC Name: 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione
• SMILES: Cc1sc(N2C(=O)c3ccccc3C2=O)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2cccc(F)c2)CC1
• InChI: InChI=1S/C31H25ClFN3O3S/c1-19-26(18-34-13-15-35(16-14-34)23-6-4-5-22(33)17-23)27(28(37)20-9-11-21(32)12-10-20)31(40-19)36-29(38)24-7-2-3-8-25(24)30(36)39/h2-12,17H,13-16,18H2,1H3
• InChIKey: HXGNEHUCFBGKMC-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 60.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione (CID 57433911) is 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione is Cc1sc(N2C(=O)c3ccccc3C2=O)c(C(=O)c2ccc(Cl)cc2)c1CN1CCN(c2cccc(F)c2)CC1.

What is the InChIKey of 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione?

The InChIKey is HXGNEHUCFBGKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClFN3O3S/c1-19-26(18-34-13-15-35(16-14-34)23-6-4-5-22(33)17-23)27(28(37)20-9-11-21(32)12-10-20)31(40-19)36-29(38)24-7-2-3-8-25(24)30(36)39/h2-12,17H,13-16,18H2,1H3.

What are the key properties of 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione?

2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione has a molecular weight of 574.08 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorobenzoyl)-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-5-methylthiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 57433911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).