ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C21H20Cl2N2O3S — CID 98045170

About ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98045170) has the molecular formula C21H20Cl2N2O3S and a molecular weight of 451.38 g/mol. Its IUPAC name is ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 98045170
• Molecular Formula: C21H20Cl2N2O3S
• Molecular Weight: 451.38 g/mol
• Exact Mass: 450.06
• IUPAC Name: ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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(c3ccc(C)cc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12
• InChI: InChI=1S/C21H20Cl2N2O3S/c1-4-27-19(26)16-17-14-9-12(22)10-15(23)18(14)28-21(16,3)25(20(29)24-17)13-7-5-11(2)6-8-13/h5-10,16-17H,4H2,1-3H3,(H,24,29)/t16-,17-,21-/m0/s1
• InChIKey: YVBDUGVAVLZOOR-FIKGOQFSSA-N
• XLogP: 5.03
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.38
LogP ≤ 5	5.03
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 (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98045170) is ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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(c3ccc(C)cc3)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12.

What is the InChIKey of ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is YVBDUGVAVLZOOR-FIKGOQFSSA-N. The full InChI is InChI=1S/C21H20Cl2N2O3S/c1-4-27-19(26)16-17-14-9-12(22)10-15(23)18(14)28-21(16,3)25(20(29)24-17)13-7-5-11(2)6-8-13/h5-10,16-17H,4H2,1-3H3,(H,24,29)/t16-,17-,21-/m0/s1.

What are the key properties of ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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 451.38 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,9S,13R)-4,6-dichloro-9-methyl-10-(4-methylphenyl)-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 98045170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).