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

C17H23N3O2S — CID 3429969

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

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide (PubChem CID 3429969) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
• PubChem CID: 3429969
• Molecular Formula: C17H23N3O2S
• Molecular Weight: 333.46 g/mol
• Exact Mass: 333.15
• IUPAC Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3
• InChI: InChI=1S/C17H23N3O2S/c1-10(2)7-18-14(21)8-20-9-19-16-15(17(20)22)12-5-4-11(3)6-13(12)23-16/h9-11H,4-8H2,1-3H3,(H,18,21)
• InChIKey: KPJIKIBMLVXVIV-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.46
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide (CID 3429969) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide.

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

The canonical SMILES for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)Cn1cnc2sc3c(c2c1=O)CCC(C)C3.

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

The InChIKey is KPJIKIBMLVXVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-10(2)7-18-14(21)8-20-9-19-16-15(17(20)22)12-5-4-11(3)6-13(12)23-16/h9-11H,4-8H2,1-3H3,(H,18,21).

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

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide has a molecular weight of 333.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 3429969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).