N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

C26H20N2O2S — CID 166822742

About N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166822742) has the molecular formula C26H20N2O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 166822742
• Molecular Formula: C26H20N2O2S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.12
• IUPAC Name: N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• SMILES: C=Cc1ccc(NC(=O)c2csc3ccccc23)c2c1C(=O)NC2c1ccccc1C
• InChI: InChI=1S/C26H20N2O2S/c1-3-16-12-13-20(27-25(29)19-14-31-21-11-7-6-10-18(19)21)23-22(16)26(30)28-24(23)17-9-5-4-8-15(17)2/h3-14,24H,1H2,2H3,(H,27,29)(H,28,30)
• InChIKey: RFROCHYZPMDVCQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166822742) is N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is C=Cc1ccc(NC(=O)c2csc3ccccc23)c2c1C(=O)NC2c1ccccc1C.

What is the InChIKey of N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is RFROCHYZPMDVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O2S/c1-3-16-12-13-20(27-25(29)19-14-31-21-11-7-6-10-18(19)21)23-22(16)26(30)28-24(23)17-9-5-4-8-15(17)2/h3-14,24H,1H2,2H3,(H,27,29)(H,28,30).

What are the key properties of N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-ethenyl-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166822742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).