N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide

C20H22N4O2S — CID 1193754

About N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide

N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide (PubChem CID 1193754) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
• PubChem CID: 1193754
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide
• SMILES: Cc1cc(C)cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1
• InChI: InChI=1S/C20H22N4O2S/c1-11-4-5-15-16(9-11)27-19-18(15)20(26)24(23-22-19)10-17(25)21-14-7-12(2)6-13(3)8-14/h6-8,11H,4-5,9-10H2,1-3H3,(H,21,25)/t11-/m1/s1
• InChIKey: XBVCKQXFPJZTQF-LLVKDONJSA-N
• XLogP: 3.23
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?

The IUPAC name of N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide (CID 1193754) is N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide.

What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?

The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide is Cc1cc(C)cc(NC(=O)Cn2nnc3sc4c(c3c2=O)CC[C@@H](C)C4)c1.

What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?

The InChIKey is XBVCKQXFPJZTQF-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-11-4-5-15-16(9-11)27-19-18(15)20(26)24(23-22-19)10-17(25)21-14-7-12(2)6-13(3)8-14/h6-8,11H,4-5,9-10H2,1-3H3,(H,21,25)/t11-/m1/s1.

What are the key properties of N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide?

N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide has a molecular weight of 382.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dimethylphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]acetamide is sourced from PubChem (CID 1193754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).