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

C30H31N3O5S — CID 4075660

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

10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 4075660) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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: 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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: 4075660
• Molecular Formula: C30H31N3O5S
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.20
• IUPAC Name: 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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: CCOc1cccc2c1OC1(C)C(C(=O)Nc3ccc(C)cc3C)C2NC(=S)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H31N3O5S/c1-5-35-23-8-6-7-20-26-25(28(34)31-21-11-9-17(2)13-18(21)3)30(4,38-27(20)23)33(29(39)32-26)15-19-10-12-22-24(14-19)37-16-36-22/h6-14,25-26H,5,15-16H2,1-4H3,(H,31,34)(H,32,39)
• InChIKey: PTQUFAUGFODENX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 4075660) is 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 CCOc1cccc2c1OC1(C)C(C(=O)Nc3ccc(C)cc3C)C2NC(=S)N1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 PTQUFAUGFODENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-5-35-23-8-6-7-20-26-25(28(34)31-21-11-9-17(2)13-18(21)3)30(4,38-27(20)23)33(29(39)32-26)15-19-10-12-22-24(14-19)37-16-36-22/h6-14,25-26H,5,15-16H2,1-4H3,(H,31,34)(H,32,39).

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

10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 545.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-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 4075660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).