2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C20H26N4O2S — CID 9419051

About 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 9419051) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 9419051
• Molecular Formula: C20H26N4O2S
• Molecular Weight: 386.52 g/mol
• Exact Mass: 386.18
• IUPAC Name: 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(C)=CC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
• InChI: InChI=1S/C20H26N4O2S/c1-13(2)11-17(25)24-9-7-23(8-10-24)12-16-21-19(26)18-14-5-3-4-6-15(14)27-20(18)22-16/h11H,3-10,12H2,1-2H3,(H,21,22,26)
• InChIKey: PYCNVTIPQBIFAY-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 9419051) is 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(C)=CC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.

What is the InChIKey of 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PYCNVTIPQBIFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-13(2)11-17(25)24-9-7-23(8-10-24)12-16-21-19(26)18-14-5-3-4-6-15(14)27-20(18)22-16/h11H,3-10,12H2,1-2H3,(H,21,22,26).

What are the key properties of 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 386.52 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methylbut-2-enoyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 9419051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).