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

C21H24N4O2S — CID 7540669

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

N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide (PubChem CID 7540669) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 7540669
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide
• SMILES: CCN(C(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3)c1cccc(C)c1
• InChI: InChI=1S/C21H24N4O2S/c1-4-24(15-7-5-6-13(2)10-15)18(26)12-25-21(27)19-16-9-8-14(3)11-17(16)28-20(19)22-23-25/h5-7,10,14H,4,8-9,11-12H2,1-3H3/t14-/m1/s1
• InChIKey: OMINIEZTPVJQEF-CQSZACIVSA-N
• XLogP: 3.34
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide (CID 7540669) is N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide is CCN(C(=O)Cn1nnc2sc3c(c2c1=O)CC[C@@H](C)C3)c1cccc(C)c1.

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

The InChIKey is OMINIEZTPVJQEF-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-24(15-7-5-6-13(2)10-15)18(26)12-25-21(27)19-16-9-8-14(3)11-17(16)28-20(19)22-23-25/h5-7,10,14H,4,8-9,11-12H2,1-3H3/t14-/m1/s1.

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

N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 7540669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).