7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H27N3O2S2 — CID 17493397

About 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17493397) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 17493397
• Molecular Formula: C20H27N3O2S2
• Molecular Weight: 405.59 g/mol
• Exact Mass: 405.15
• IUPAC Name: 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3nc(C(C)SCC(=O)N4CCCCC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C20H27N3O2S2/c1-12-6-7-14-15(10-12)27-20-17(14)19(25)21-18(22-20)13(2)26-11-16(24)23-8-4-3-5-9-23/h12-13H,3-11H2,1-2H3,(H,21,22,25)
• InChIKey: MANYPRYVVJWSSN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 66.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17493397) is 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3nc(C(C)SCC(=O)N4CCCCC4)[nH]c(=O)c23)C1.

What is the InChIKey of 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is MANYPRYVVJWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-12-6-7-14-15(10-12)27-20-17(14)19(25)21-18(22-20)13(2)26-11-16(24)23-8-4-3-5-9-23/h12-13H,3-11H2,1-2H3,(H,21,22,25).

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

7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 405.59 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-2-[1-(2-oxo-2-piperidin-1-ylethyl)sulfanylethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17493397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).