2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H29N4O2S+ — CID 8929800

About 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 8929800) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 8929800
• Molecular Formula: C22H29N4O2S+
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.20
• IUPAC Name: 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(C[C@@H]1C=CCC1)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
• InChI: InChI=1S/C22H28N4O2S/c27-19(13-15-5-1-2-6-15)26-11-9-25(10-12-26)14-18-23-21(28)20-16-7-3-4-8-17(16)29-22(20)24-18/h1,5,15H,2-4,6-14H2,(H,23,24,28)/p+1/t15-/m1/s1
• InChIKey: WVPSVHGWNHDMFP-OAHLLOKOSA-O
• XLogP: 1.45
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 8929800) is 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-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-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(C[C@@H]1C=CCC1)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.

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

The InChIKey is WVPSVHGWNHDMFP-OAHLLOKOSA-O. The full InChI is InChI=1S/C22H28N4O2S/c27-19(13-15-5-1-2-6-15)26-11-9-25(10-12-26)14-18-23-21(28)20-16-7-3-4-8-17(16)29-22(20)24-18/h1,5,15H,2-4,6-14H2,(H,23,24,28)/p+1/t15-/m1/s1.

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

2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 413.57 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 8929800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).