ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C20H17Cl2FN2O3S — CID 5069707

About ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 5069707) has the molecular formula C20H17Cl2FN2O3S and a molecular weight of 455.34 g/mol. Its IUPAC name is ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 5069707
• Molecular Formula: C20H17Cl2FN2O3S
• Molecular Weight: 455.34 g/mol
• Exact Mass: 454.03
• IUPAC Name: ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: CCOC(=O)C1C2NC(=S)N(c3ccc(F)cc3)C1(C)Oc1c(Cl)cc(Cl)cc12
• InChI: InChI=1S/C20H17Cl2FN2O3S/c1-3-27-18(26)15-16-13-8-10(21)9-14(22)17(13)28-20(15,2)25(19(29)24-16)12-6-4-11(23)5-7-12/h4-9,15-16H,3H2,1-2H3,(H,24,29)
• InChIKey: QWFLPSOBNJTQMQ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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 ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 5069707) is ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is CCOC(=O)C1C2NC(=S)N(c3ccc(F)cc3)C1(C)Oc1c(Cl)cc(Cl)cc12.

What is the InChIKey of ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is QWFLPSOBNJTQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN2O3S/c1-3-27-18(26)15-16-13-8-10(21)9-14(22)17(13)28-20(15,2)25(19(29)24-16)12-6-4-11(23)5-7-12/h4-9,15-16H,3H2,1-2H3,(H,24,29).

What are the key properties of ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 455.34 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4,6-dichloro-10-(4-fluorophenyl)-9-methyl-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 5069707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).