2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C34H28ClN3O3S — CID 3604069

About 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 3604069) has the molecular formula C34H28ClN3O3S and a molecular weight of 594.14 g/mol. Its IUPAC name is 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 3604069
• Molecular Formula: C34H28ClN3O3S
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.15
• IUPAC Name: 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CCC2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)C2(C)C1c1ccc2ccccc2c1O
• InChI: InChI=1S/C34H28ClN3O3S/c1-5-19-11-14-25-32(40)38(28-17-26(36-37(28)4)31-18(2)24-16-21(35)12-15-27(24)42-31)33(41)34(25,3)29(19)23-13-10-20-8-6-7-9-22(20)30(23)39/h5-13,15-17,25,29,39H,1,14H2,2-4H3
• InChIKey: MPVKXFMTHAFTJE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
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-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 3604069) is 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)C2(C)C1c1ccc2ccccc2c1O.

What is the InChIKey of 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is MPVKXFMTHAFTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClN3O3S/c1-5-19-11-14-25-32(40)38(28-17-26(36-37(28)4)31-18(2)24-16-21(35)12-15-27(24)42-31)33(41)34(25,3)29(19)23-13-10-20-8-6-7-9-22(20)30(23)39/h5-13,15-17,25,29,39H,1,14H2,2-4H3.

What are the key properties of 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 594.14 g/mol, XLogP of 7.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(1-hydroxynaphthalen-2-yl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 3604069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).