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

C21H21BrN2O4S — CID 98045157

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

ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 98045157) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 98045157
• Molecular Formula: C21H21BrN2O4S
• Molecular Weight: 477.38 g/mol
• Exact Mass: 476.04
• IUPAC Name: ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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)[C@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12
• InChI: InChI=1S/C21H21BrN2O4S/c1-4-27-19(25)16-17-14-6-5-7-15(26-3)18(14)28-21(16,2)24(20(29)23-17)13-10-8-12(22)9-11-13/h5-11,16-17H,4H2,1-3H3,(H,23,29)/t16-,17+,21+/m1/s1
• InChIKey: GMIVYJSSSIOCKF-WWMYMODYSA-N
• XLogP: 4.18
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.38
LogP ≤ 5	4.18
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,13S)-10-(4-bromophenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 98045157) is ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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)[C@H]1[C@H]2NC(=S)N(c3ccc(Br)cc3)[C@@]1(C)Oc1c(OC)cccc12.

What is the InChIKey of ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 GMIVYJSSSIOCKF-WWMYMODYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-4-27-19(25)16-17-14-6-5-7-15(26-3)18(14)28-21(16,2)24(20(29)23-17)13-10-8-12(22)9-11-13/h5-11,16-17H,4H2,1-3H3,(H,23,29)/t16-,17+,21+/m1/s1.

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

ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 477.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,9S,13S)-10-(4-bromophenyl)-6-methoxy-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 98045157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).