ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C22H24N2O4S — CID 98611398

About ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98611398) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 98611398
• Molecular Formula: C22H24N2O4S
• Molecular Weight: 412.51 g/mol
• Exact Mass: 412.15
• IUPAC Name: ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1c(OCC)cccc12
• InChI: InChI=1S/C22H24N2O4S/c1-4-26-16-13-9-12-15-18-17(20(25)27-5-2)22(3,28-19(15)16)24(21(29)23-18)14-10-7-6-8-11-14/h6-13,17-18H,4-5H2,1-3H3,(H,23,29)/t17-,18-,22-/m0/s1
• InChIKey: VKOSXGQUICFXIN-SPEDKVCISA-N
• XLogP: 3.81
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.51
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The IUPAC name of ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98611398) is ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

What is the SMILES notation for ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The canonical SMILES for ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1c(OCC)cccc12.

What is the InChIKey of ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is VKOSXGQUICFXIN-SPEDKVCISA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-26-16-13-9-12-15-18-17(20(25)27-5-2)22(3,28-19(15)16)24(21(29)23-18)14-10-7-6-8-11-14/h6-13,17-18H,4-5H2,1-3H3,(H,23,29)/t17-,18-,22-/m0/s1.

What are the key properties of ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,9S,13R)-6-ethoxy-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 98611398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).