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

C24H18BrCl2N3O2S — CID 4232907

IUPAC4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCC12Oc3ccc(Br)cc3C(NC(=S)N1c1cccc(Cl)c1)C2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrCl2N3O2S/c1-24-20(22(31)28-16-8-6-14(26)7-9-16)21(18-11-13(25)5-10-19(18)32-24)29-23(33)30(24)17-4-2-3-15(27)12-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)
InChIKeyUTPYJNCESLYLAX-UHFFFAOYSA-N
MW563.30 g/mol
LogP6.56
Rot. Bonds3

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

4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 4232907) has the molecular formula C24H18BrCl2N3O2S and a molecular weight of 563.30 g/mol. Its IUPAC name is 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 Name4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID4232907
Molecular FormulaC24H18BrCl2N3O2S
Molecular Weight563.30 g/mol
Exact Mass560.97
IUPAC Name4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCC12Oc3ccc(Br)cc3C(NC(=S)N1c1cccc(Cl)c1)C2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18BrCl2N3O2S/c1-24-20(22(31)28-16-8-6-14(26)7-9-16)21(18-11-13(25)5-10-19(18)32-24)29-23(33)30(24)17-4-2-3-15(27)12-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33)
InChIKeyUTPYJNCESLYLAX-UHFFFAOYSA-N
XLogP6.56
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.30
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 4232907) is 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CC12Oc3ccc(Br)cc3C(NC(=S)N1c1cccc(Cl)c1)C2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 UTPYJNCESLYLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl2N3O2S/c1-24-20(22(31)28-16-8-6-14(26)7-9-16)21(18-11-13(25)5-10-19(18)32-24)29-23(33)30(24)17-4-2-3-15(27)12-17/h2-12,20-21H,1H3,(H,28,31)(H,29,33).
What are the key properties of 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 563.30 g/mol, XLogP of 6.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3-chlorophenyl)-N-(4-chlorophenyl)-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 4232907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).