(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

C20H21BrN2O2S — CID 98289740

About (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione

(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (PubChem CID 98289740) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

Molecular Properties

• Compound Name: (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
• PubChem CID: 98289740
• Molecular Formula: C20H21BrN2O2S
• Molecular Weight: 433.37 g/mol
• Exact Mass: 432.05
• IUPAC Name: (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
• SMILES: CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)c(C)c1
• InChI: InChI=1S/C20H21BrN2O2S/c1-4-24-17-7-5-6-14-16-11-20(3,25-18(14)17)23(19(26)22-16)13-8-9-15(21)12(2)10-13/h5-10,16H,4,11H2,1-3H3,(H,22,26)/t16-,20+/m1/s1
• InChIKey: GXYPTGIJFCISQL-UZLBHIALSA-N
• XLogP: 5.09
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.37
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The IUPAC name of (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione (CID 98289740) is (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione.

What is the SMILES notation for (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The canonical SMILES for (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is CCOc1cccc2c1O[C@@]1(C)C[C@H]2NC(=S)N1c1ccc(Br)c(C)c1.

What is the InChIKey of (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

The InChIKey is GXYPTGIJFCISQL-UZLBHIALSA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-4-24-17-7-5-6-14-16-11-20(3,25-18(14)17)23(19(26)22-16)13-8-9-15(21)12(2)10-13/h5-10,16H,4,11H2,1-3H3,(H,22,26)/t16-,20+/m1/s1.

What are the key properties of (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione?

(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione has a molecular weight of 433.37 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione is sourced from PubChem (CID 98289740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).