N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide

C26H21ClN4O2S — CID 50833267

About N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide

N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide (PubChem CID 50833267) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
• PubChem CID: 50833267
• Molecular Formula: C26H21ClN4O2S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.11
• IUPAC Name: N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide
• SMILES: Cc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)c(Cl)c1
• InChI: InChI=1S/C26H21ClN4O2S/c1-14-4-8-21(19(27)10-14)29-22(32)12-31-13-28-23-18-7-9-20(17-6-5-15(2)16(3)11-17)30-25(18)34-24(23)26(31)33/h4-11,13H,12H2,1-3H3,(H,29,32)
• InChIKey: QLQVQKYJPFBOTC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide (CID 50833267) is N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide.

What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide?

The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide is Cc1ccc(NC(=O)Cn2cnc3c(sc4nc(-c5ccc(C)c(C)c5)ccc43)c2=O)c(Cl)c1.

What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide?

The InChIKey is QLQVQKYJPFBOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c1-14-4-8-21(19(27)10-14)29-22(32)12-31-13-28-23-18-7-9-20(17-6-5-15(2)16(3)11-17)30-25(18)34-24(23)26(31)33/h4-11,13H,12H2,1-3H3,(H,29,32).

What are the key properties of N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide?

N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide has a molecular weight of 489.00 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-2-[11-(3,4-dimethylphenyl)-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl]acetamide is sourced from PubChem (CID 50833267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).