1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

C26H27NO2S — CID 178137249

About 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 178137249) has the molecular formula C26H27NO2S and a molecular weight of 417.57 g/mol. Its IUPAC name is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
• PubChem CID: 178137249
• Molecular Formula: C26H27NO2S
• Molecular Weight: 417.57 g/mol
• Exact Mass: 417.18
• IUPAC Name: 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
• SMILES: Cc1ccccc1C1CCN(CCC(=O)c2ccc3cc4c(cc3c2)SCCO4)C1
• InChI: InChI=1S/C26H27NO2S/c1-18-4-2-3-5-23(18)21-8-10-27(17-21)11-9-24(28)20-7-6-19-15-25-26(16-22(19)14-20)30-13-12-29-25/h2-7,14-16,21H,8-13,17H2,1H3
• InChIKey: QJFHGRSXQDEQBL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.57
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one (CID 178137249) is 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is Cc1ccccc1C1CCN(CCC(=O)c2ccc3cc4c(cc3c2)SCCO4)C1.

What is the InChIKey of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?

The InChIKey is QJFHGRSXQDEQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2S/c1-18-4-2-3-5-23(18)21-8-10-27(17-21)11-9-24(28)20-7-6-19-15-25-26(16-22(19)14-20)30-13-12-29-25/h2-7,14-16,21H,8-13,17H2,1H3.

What are the key properties of 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one?

1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 417.57 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178137249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).