[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

C25H28N4OS2 — CID 45166426

About [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone

[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (PubChem CID 45166426) has the molecular formula C25H28N4OS2 and a molecular weight of 464.66 g/mol. Its IUPAC name is [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

Molecular Properties

• Compound Name: [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• PubChem CID: 45166426
• Molecular Formula: C25H28N4OS2
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.17
• IUPAC Name: [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone
• SMILES: Cc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2scc3c2CCCC3)C1
• InChI: InChI=1S/C25H28N4OS2/c1-17-13-27-25(32-16-20-9-4-5-11-26-20)28-22(17)18-8-6-12-29(14-18)24(30)23-21-10-3-2-7-19(21)15-31-23/h4-5,9,11,13,15,18H,2-3,6-8,10,12,14,16H2,1H3
• InChIKey: MBXXALCKIQKHLA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The IUPAC name of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone (CID 45166426) is [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone.

What is the SMILES notation for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The canonical SMILES for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is Cc1cnc(SCc2ccccn2)nc1C1CCCN(C(=O)c2scc3c2CCCC3)C1.

What is the InChIKey of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

The InChIKey is MBXXALCKIQKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS2/c1-17-13-27-25(32-16-20-9-4-5-11-26-20)28-22(17)18-8-6-12-29(14-18)24(30)23-21-10-3-2-7-19(21)15-31-23/h4-5,9,11,13,15,18H,2-3,6-8,10,12,14,16H2,1H3.

What are the key properties of [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone?

[3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone has a molecular weight of 464.66 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-methyl-2-(pyridin-2-ylmethylsulfanyl)pyrimidin-4-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)methanone is sourced from PubChem (CID 45166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).