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

C30H33N3O4S — CID 93192031

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

(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 93192031) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 93192031
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: CCOc1ccc(N2C(=S)N[C@@H]3c4cccc(OCC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1
• InChI: InChI=1S/C30H33N3O4S/c1-6-35-21-14-12-20(13-15-21)33-29(38)32-26-22-9-8-10-24(36-7-2)27(22)37-30(33,5)25(26)28(34)31-23-16-11-18(3)17-19(23)4/h8-17,25-26H,6-7H2,1-5H3,(H,31,34)(H,32,38)/t25-,26+,30-/m0/s1
• InChIKey: WVZVJEXFHXEUGK-MWSYKCOMSA-N
• XLogP: 5.90
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
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 (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 93192031) is (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCOc1ccc(N2C(=S)N[C@@H]3c4cccc(OCC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1.

What is the InChIKey of (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 WVZVJEXFHXEUGK-MWSYKCOMSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-6-35-21-14-12-20(13-15-21)33-29(38)32-26-22-9-8-10-24(36-7-2)27(22)37-30(33,5)25(26)28(34)31-23-16-11-18(3)17-19(23)4/h8-17,25-26H,6-7H2,1-5H3,(H,31,34)(H,32,38)/t25-,26+,30-/m0/s1.

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

(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 531.68 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 93192031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).