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

C20H22N4O2S — CID 1194043

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

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 1194043) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 1194043
• Molecular Formula: C20H22N4O2S
• Molecular Weight: 382.49 g/mol
• Exact Mass: 382.15
• IUPAC Name: 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide
• SMILES: C[C@H]1CCc2c(sc3nnn(CC(=O)NCCc4ccccc4)c(=O)c23)C1
• InChI: InChI=1S/C20H22N4O2S/c1-13-7-8-15-16(11-13)27-19-18(15)20(26)24(23-22-19)12-17(25)21-10-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,25)/t13-/m0/s1
• InChIKey: KLIAVUXOSAJQLE-ZDUSSCGKSA-N
• XLogP: 2.34
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.49
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide (CID 1194043) is 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide is C[C@H]1CCc2c(sc3nnn(CC(=O)NCCc4ccccc4)c(=O)c23)C1.

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

The InChIKey is KLIAVUXOSAJQLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-7-8-15-16(11-13)27-19-18(15)20(26)24(23-22-19)12-17(25)21-10-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,21,25)/t13-/m0/s1.

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

2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 382.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1194043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).