(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C26H23BrClN3O3S — CID 98045326

About (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045326) has the molecular formula C26H23BrClN3O3S and a molecular weight of 572.91 g/mol. Its IUPAC name is (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 98045326
• Molecular Formula: C26H23BrClN3O3S
• Molecular Weight: 572.91 g/mol
• Exact Mass: 571.03
• IUPAC Name: (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Br)c1
• InChI: InChI=1S/C26H23BrClN3O3S/c1-3-33-20-9-5-8-19-22-21(24(32)29-17-12-10-16(28)11-13-17)26(2,34-23(19)20)31(25(35)30-22)18-7-4-6-15(27)14-18/h4-14,21-22H,3H2,1-2H3,(H,29,32)(H,30,35)/t21-,22-,26+/m1/s1
• InChIKey: YFYXJTXZKPJSCL-DRLORSAXSA-N
• XLogP: 6.30
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.91
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
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 (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045326) is (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

What is the SMILES notation for (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(Br)c1.

What is the InChIKey of (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The InChIKey is YFYXJTXZKPJSCL-DRLORSAXSA-N. The full InChI is InChI=1S/C26H23BrClN3O3S/c1-3-33-20-9-5-8-19-22-21(24(32)29-17-12-10-16(28)11-13-17)26(2,34-23(19)20)31(25(35)30-22)18-7-4-6-15(27)14-18/h4-14,21-22H,3H2,1-2H3,(H,29,32)(H,30,35)/t21-,22-,26+/m1/s1.

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

(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 572.91 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98045326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).