(9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone

C22H18N2O2S2 — CID 15997756

About (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone

(9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone (PubChem CID 15997756) has the molecular formula C22H18N2O2S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
• PubChem CID: 15997756
• Molecular Formula: C22H18N2O2S2
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.08
• IUPAC Name: (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone
• SMILES: CC12CC(c3ccccc3O1)N(C(=O)c1cccs1)C(=S)N2c1ccccc1
• InChI: InChI=1S/C22H18N2O2S2/c1-22-14-17(16-10-5-6-11-18(16)26-22)23(20(25)19-12-7-13-28-19)21(27)24(22)15-8-3-2-4-9-15/h2-13,17H,14H2,1H3
• InChIKey: AOZGWJWJCBHURC-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	5.24
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 (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone?

The IUPAC name of (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone (CID 15997756) is (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone.

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

The canonical SMILES for (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone is CC12CC(c3ccccc3O1)N(C(=O)c1cccs1)C(=S)N2c1ccccc1.

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

The InChIKey is AOZGWJWJCBHURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2S2/c1-22-14-17(16-10-5-6-11-18(16)26-22)23(20(25)19-12-7-13-28-19)21(27)24(22)15-8-3-2-4-9-15/h2-13,17H,14H2,1H3.

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

(9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone has a molecular weight of 406.53 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-12-yl)-thiophen-2-ylmethanone is sourced from PubChem (CID 15997756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).