N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

C24H17BrN2O2S — CID 166821569

About N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide

N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166821569) has the molecular formula C24H17BrN2O2S and a molecular weight of 477.38 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 166821569
• Molecular Formula: C24H17BrN2O2S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.02
• IUPAC Name: N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccccc1C1NC(=O)c2cc(Br)cc(NC(=O)c3csc4ccccc34)c21
• InChI: InChI=1S/C24H17BrN2O2S/c1-13-6-2-3-7-15(13)22-21-17(23(28)27-22)10-14(25)11-19(21)26-24(29)18-12-30-20-9-5-4-8-16(18)20/h2-12,22H,1H3,(H,26,29)(H,27,28)
• InChIKey: HAIUBCDVPKKYEI-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The IUPAC name of N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166821569) is N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is Cc1ccccc1C1NC(=O)c2cc(Br)cc(NC(=O)c3csc4ccccc34)c21.

What is the InChIKey of N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

The InChIKey is HAIUBCDVPKKYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN2O2S/c1-13-6-2-3-7-15(13)22-21-17(23(28)27-22)10-14(25)11-19(21)26-24(29)18-12-30-20-9-5-4-8-16(18)20/h2-12,22H,1H3,(H,26,29)(H,27,28).

What are the key properties of N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide?

N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 477.38 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-bromo-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166821569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).