2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide

C26H21FN4O3S2 — CID 50743462

About 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide

2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 50743462) has the molecular formula C26H21FN4O3S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide
• PubChem CID: 50743462
• Molecular Formula: C26H21FN4O3S2
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide
• SMILES: COc1ccc(C)cc1NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1
• InChI: InChI=1S/C26H21FN4O3S2/c1-15-5-10-20(34-2)19(12-15)29-21(32)14-35-26-30-22-18-4-3-11-28-24(18)36-23(22)25(33)31(26)13-16-6-8-17(27)9-7-16/h3-12H,13-14H2,1-2H3,(H,29,32)
• InChIKey: JMTDXYPPICKTTB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide?

The IUPAC name of 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide (CID 50743462) is 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide?

The canonical SMILES for 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CSc1nc2c(sc3ncccc32)c(=O)n1Cc1ccc(F)cc1.

What is the InChIKey of 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide?

The InChIKey is JMTDXYPPICKTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3S2/c1-15-5-10-20(34-2)19(12-15)29-21(32)14-35-26-30-22-18-4-3-11-28-24(18)36-23(22)25(33)31(26)13-16-6-8-17(27)9-7-16/h3-12H,13-14H2,1-2H3,(H,29,32).

What are the key properties of 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide?

2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 520.61 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-fluorophenyl)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]-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 50743462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).