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

C27H24N4O2S2 — CID 50770794

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

N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (PubChem CID 50770794) has the molecular formula C27H24N4O2S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
• PubChem CID: 50770794
• Molecular Formula: C27H24N4O2S2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.13
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
• SMILES: Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3c(sc4ncccc43)c2=O)cc1
• InChI: InChI=1S/C27H24N4O2S2/c1-16-9-11-19(12-10-16)14-31-26(33)24-23(20-8-5-13-28-25(20)35-24)30-27(31)34-15-21(32)29-22-17(2)6-4-7-18(22)3/h4-13H,14-15H2,1-3H3,(H,29,32)
• InChIKey: WNVLVOGJIZUEGY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide (CID 50770794) is N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is Cc1ccc(Cn2c(SCC(=O)Nc3c(C)cccc3C)nc3c(sc4ncccc43)c2=O)cc1.

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

The InChIKey is WNVLVOGJIZUEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S2/c1-16-9-11-19(12-10-16)14-31-26(33)24-23(20-8-5-13-28-25(20)35-24)30-27(31)34-15-21(32)29-22-17(2)6-4-7-18(22)3/h4-13H,14-15H2,1-3H3,(H,29,32).

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

N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide has a molecular weight of 500.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[5-[(4-methylphenyl)methyl]-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 50770794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).