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

C27H25Cl2N3O2S — CID 4250616

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

4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 4250616) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

• Compound Name: 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• PubChem CID: 4250616
• Molecular Formula: C27H25Cl2N3O2S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 525.10
• IUPAC Name: 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
• SMILES: Cc1ccc(N2C(=S)NC3c4cc(Cl)cc(Cl)c4OC2(C)C3C(=O)Nc2ccc(C)cc2C)cc1
• InChI: InChI=1S/C27H25Cl2N3O2S/c1-14-5-8-18(9-6-14)32-26(35)31-23-19-12-17(28)13-20(29)24(19)34-27(32,4)22(23)25(33)30-21-10-7-15(2)11-16(21)3/h5-13,22-23H,1-4H3,(H,30,33)(H,31,35)
• InChIKey: NSXXADBYBKPEJT-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The IUPAC name of 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 4250616) is 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-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 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?

The canonical SMILES for 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is Cc1ccc(N2C(=S)NC3c4cc(Cl)cc(Cl)c4OC2(C)C3C(=O)Nc2ccc(C)cc2C)cc1.

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

The InChIKey is NSXXADBYBKPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c1-14-5-8-18(9-6-14)32-26(35)31-23-19-12-17(28)13-20(29)24(19)34-27(32,4)22(23)25(33)30-21-10-7-15(2)11-16(21)3/h5-13,22-23H,1-4H3,(H,30,33)(H,31,35).

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

4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-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 526.49 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-dichloro-N-(2,4-dimethylphenyl)-9-methyl-10-(4-methylphenyl)-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 4250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).