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

C16H21N3O2S — CID 46817887

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

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide (PubChem CID 46817887) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 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-ylacetamide.

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-ylacetamide
• PubChem CID: 46817887
• Molecular Formula: C16H21N3O2S
• Molecular Weight: 319.43 g/mol
• Exact Mass: 319.14
• IUPAC Name: 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
• SMILES: CC1CCc2c(sc3ncn(CC(=O)NC(C)C)c(=O)c23)C1
• InChI: InChI=1S/C16H21N3O2S/c1-9(2)18-13(20)7-19-8-17-15-14(16(19)21)11-5-4-10(3)6-12(11)22-15/h8-10H,4-7H2,1-3H3,(H,18,20)
• InChIKey: JUVUGKSMEGGDON-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.43
LogP ≤ 5	2.11
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-propan-2-ylacetamide?

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-ylacetamide (CID 46817887) is 2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide.

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-ylacetamide?

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-ylacetamide is CC1CCc2c(sc3ncn(CC(=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-ylacetamide?

The InChIKey is JUVUGKSMEGGDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(2)18-13(20)7-19-8-17-15-14(16(19)21)11-5-4-10(3)6-12(11)22-15/h8-10H,4-7H2,1-3H3,(H,18,20).

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-ylacetamide?

2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-propan-2-ylacetamide has a molecular weight of 319.43 g/mol, XLogP of 2.11, 3 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-propan-2-ylacetamide is sourced from PubChem (CID 46817887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).