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

C24H17FN2O2S — CID 166821547

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

7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166821547) has the molecular formula C24H17FN2O2S and a molecular weight of 416.48 g/mol. Its IUPAC name is 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 166821547
• Molecular Formula: C24H17FN2O2S
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.10
• IUPAC Name: 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccccc1[C@@H]1NC(=O)c2cccc(NC(=O)c3csc4c(F)cccc34)c21
• InChI: InChI=1S/C24H17FN2O2S/c1-13-6-2-3-7-14(13)21-20-16(23(28)27-21)9-5-11-19(20)26-24(29)17-12-30-22-15(17)8-4-10-18(22)25/h2-12,21H,1H3,(H,26,29)(H,27,28)/t21-/m0/s1
• InChIKey: SCBJLXDUZSQHNV-NRFANRHFSA-N
• XLogP: 5.43
• 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	416.48
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166821547) is 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is Cc1ccccc1[C@@H]1NC(=O)c2cccc(NC(=O)c3csc4c(F)cccc34)c21.

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

The InChIKey is SCBJLXDUZSQHNV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H17FN2O2S/c1-13-6-2-3-7-14(13)21-20-16(23(28)27-21)9-5-11-19(20)26-24(29)17-12-30-22-15(17)8-4-10-18(22)25/h2-12,21H,1H3,(H,26,29)(H,27,28)/t21-/m0/s1.

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

7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-N-[(3S)-3-(2-methylphenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166821547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).