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

C23H25N5O4S — CID 26453643

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

2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 26453643) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 26453643
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC(=O)c1ccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H25N5O4S/c1-14(29)15-6-7-17(18(12-15)28(31)32)27-10-8-26(9-11-27)13-20-24-22(30)21-16-4-2-3-5-19(16)33-23(21)25-20/h6-7,12H,2-5,8-11,13H2,1H3,(H,24,25,30)
• InChIKey: HGPNYBLUTUIIQT-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 26453643) is 2-[[4-(4-acetyl-2-nitrophenyl)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-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(=O)c1ccc(N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c([N+](=O)[O-])c1.

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

The InChIKey is HGPNYBLUTUIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-14(29)15-6-7-17(18(12-15)28(31)32)27-10-8-26(9-11-27)13-20-24-22(30)21-16-4-2-3-5-19(16)33-23(21)25-20/h6-7,12H,2-5,8-11,13H2,1H3,(H,24,25,30).

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

2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 467.55 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-acetyl-2-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 26453643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).