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

C26H31N3O2S — CID 23411687

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

3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 23411687) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 23411687
• Molecular Formula: C26H31N3O2S
• Molecular Weight: 449.62 g/mol
• Exact Mass: 449.21
• IUPAC Name: 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)c1ccc(C(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1
• InChI: InChI=1S/C26H31N3O2S/c1-17(2)18-9-11-19(12-10-18)21(30)15-29-23(16-28-13-5-6-14-28)27-25-24(26(29)31)20-7-3-4-8-22(20)32-25/h9-12,17H,3-8,13-16H2,1-2H3
• InChIKey: PGITXTNAZVDVNX-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 55.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 23411687) is 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)c1ccc(C(=O)Cn2c(CN3CCCC3)nc3sc4c(c3c2=O)CCCC4)cc1.

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

The InChIKey is PGITXTNAZVDVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-17(2)18-9-11-19(12-10-18)21(30)15-29-23(16-28-13-5-6-14-28)27-25-24(26(29)31)20-7-3-4-8-22(20)32-25/h9-12,17H,3-8,13-16H2,1-2H3.

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

3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 449.62 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 23411687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).