2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H24N2O2S — CID 28691062

About 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 28691062) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 28691062
• Molecular Formula: C22H24N2O2S
• Molecular Weight: 380.51 g/mol
• Exact Mass: 380.16
• IUPAC Name: 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1nc2sc3c(c2c(=O)n1CC(=O)c1ccc(C(C)C)cc1)CCCC3
• InChI: InChI=1S/C22H24N2O2S/c1-13(2)15-8-10-16(11-9-15)18(25)12-24-14(3)23-21-20(22(24)26)17-6-4-5-7-19(17)27-21/h8-11,13H,4-7,12H2,1-3H3
• InChIKey: UCYNEEGLVFKNIZ-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 51.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.51
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 28691062) is 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1nc2sc3c(c2c(=O)n1CC(=O)c1ccc(C(C)C)cc1)CCCC3.

What is the InChIKey of 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is UCYNEEGLVFKNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-13(2)15-8-10-16(11-9-15)18(25)12-24-14(3)23-21-20(22(24)26)17-6-4-5-7-19(17)27-21/h8-11,13H,4-7,12H2,1-3H3.

What are the key properties of 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 380.51 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).