(5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone

C22H17BrN2O3S — CID 92656600

About (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone

(5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone (PubChem CID 92656600) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone
• PubChem CID: 92656600
• Molecular Formula: C22H17BrN2O3S
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.01
• IUPAC Name: (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone
• SMILES: C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Br)o1)C(=S)N2c1ccccc1
• InChI: InChI=1S/C22H17BrN2O3S/c1-22-13-16(15-9-5-6-10-17(15)28-22)24(20(26)18-11-12-19(23)27-18)21(29)25(22)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3/t16-,22-/m0/s1
• InChIKey: QCVLYJJDRWQZSH-AOMKIAJQSA-N
• XLogP: 5.53
• TPSA: 45.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The IUPAC name of (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone (CID 92656600) is (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone.

What is the SMILES notation for (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The canonical SMILES for (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone is C[C@@]12C[C@@H](c3ccccc3O1)N(C(=O)c1ccc(Br)o1)C(=S)N2c1ccccc1.

What is the InChIKey of (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

The InChIKey is QCVLYJJDRWQZSH-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c1-22-13-16(15-9-5-6-10-17(15)28-22)24(20(26)18-11-12-19(23)27-18)21(29)25(22)14-7-3-2-4-8-14/h2-12,16H,13H2,1H3/t16-,22-/m0/s1.

What are the key properties of (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone?

(5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone has a molecular weight of 469.36 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[(1S,9S)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl]methanone is sourced from PubChem (CID 92656600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).