2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide

C20H24N4O3S — CID 5116716

About 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide (PubChem CID 5116716) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 5116716
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide
• SMILES: CC(C)(C)C1CCc2c(sc3nnn(CC(=O)NCc4ccco4)c(=O)c23)C1
• InChI: InChI=1S/C20H24N4O3S/c1-20(2,3)12-6-7-14-15(9-12)28-18-17(14)19(26)24(23-22-18)11-16(25)21-10-13-5-4-8-27-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,25)
• InChIKey: YCRUVXXZOANGAA-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide (CID 5116716) is 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide is CC(C)(C)C1CCc2c(sc3nnn(CC(=O)NCc4ccco4)c(=O)c23)C1.

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

The InChIKey is YCRUVXXZOANGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-20(2,3)12-6-7-14-15(9-12)28-18-17(14)19(26)24(23-22-18)11-16(25)21-10-13-5-4-8-27-13/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,21,25).

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

2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide has a molecular weight of 400.50 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 5116716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).