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

C17H22N4O3S — CID 18776336

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

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide (PubChem CID 18776336) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 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-(propan-2-ylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
• PubChem CID: 18776336
• Molecular Formula: C17H22N4O3S
• Molecular Weight: 362.46 g/mol
• Exact Mass: 362.14
• IUPAC Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)NC(=O)NC(C)C)c(=O)c23)C1
• InChI: InChI=1S/C17H22N4O3S/c1-9(2)19-17(24)20-13(22)7-21-8-18-15-14(16(21)23)11-5-4-10(3)6-12(11)25-15/h8-10H,4-7H2,1-3H3,(H2,19,20,22,24)
• InChIKey: DUKSMOYVJILSTC-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.46
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(propan-2-ylcarbamoyl)acetamide?

The IUPAC name of 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide (CID 18776336) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)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-(propan-2-ylcarbamoyl)acetamide?

The canonical SMILES for 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide is CC1CCc2c(sc3ncn(CC(=O)NC(=O)NC(C)C)c(=O)c23)C1.

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

The InChIKey is DUKSMOYVJILSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-9(2)19-17(24)20-13(22)7-21-8-18-15-14(16(21)23)11-5-4-10(3)6-12(11)25-15/h8-10H,4-7H2,1-3H3,(H2,19,20,22,24).

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-(propan-2-ylcarbamoyl)acetamide?

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(propan-2-ylcarbamoyl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-(propan-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 18776336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).