N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide

C26H21ClN4O3S — CID 50807210

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide (PubChem CID 50807210) has the molecular formula C26H21ClN4O3S and a molecular weight of 505.00 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
• PubChem CID: 50807210
• Molecular Formula: C26H21ClN4O3S
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide
• SMILES: COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2c(sc3nc(C)cc(-c4ccccc4)c32)c1=O
• InChI: InChI=1S/C26H21ClN4O3S/c1-14-9-19(20(34-3)11-18(14)27)30-21(32)12-31-13-28-23-22-17(16-7-5-4-6-8-16)10-15(2)29-25(22)35-24(23)26(31)33/h4-11,13H,12H2,1-3H3,(H,30,32)
• InChIKey: NPZZXWJTSNRCJC-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide?

The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide (CID 50807210) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide.

What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide?

The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide is COc1cc(Cl)c(C)cc1NC(=O)Cn1cnc2c(sc3nc(C)cc(-c4ccccc4)c32)c1=O.

What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide?

The InChIKey is NPZZXWJTSNRCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3S/c1-14-9-19(20(34-3)11-18(14)27)30-21(32)12-31-13-28-23-22-17(16-7-5-4-6-8-16)10-15(2)29-25(22)35-24(23)26(31)33/h4-11,13H,12H2,1-3H3,(H,30,32).

What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide?

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide has a molecular weight of 505.00 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(11-methyl-6-oxo-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-5-yl)acetamide is sourced from PubChem (CID 50807210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).