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

C27H23N3O3S — CID 166821536

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

N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (PubChem CID 166821536) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• PubChem CID: 166821536
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc34)c21
• InChI: InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31)
• InChIKey: GQTFJOHRQMWEAZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide (CID 166821536) is N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is Cc1ccccc1C1NC(=O)c2cc(NC3COC3)cc(NC(=O)c3csc4ccccc34)c21.

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

The InChIKey is GQTFJOHRQMWEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-15-6-2-3-7-18(15)25-24-20(26(31)30-25)10-16(28-17-12-33-13-17)11-22(24)29-27(32)21-14-34-23-9-5-4-8-19(21)23/h2-11,14,17,25,28H,12-13H2,1H3,(H,29,32)(H,30,31).

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

N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 469.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylphenyl)-6-(oxetan-3-ylamino)-1-oxo-2,3-dihydroisoindol-4-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 166821536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).