2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C27H30N4OS2 — CID 10791248

About 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10791248) has the molecular formula C27H30N4OS2 and a molecular weight of 490.70 g/mol. Its IUPAC name is 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 10791248
• Molecular Formula: C27H30N4OS2
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.19
• IUPAC Name: 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: O=c1[nH]c(SCCCN2CCN(c3cccc4ccccc34)CC2)nc2sc3c(c12)CCCC3
• InChI: InChI=1S/C27H30N4OS2/c32-25-24-21-10-3-4-12-23(21)34-26(24)29-27(28-25)33-18-6-13-30-14-16-31(17-15-30)22-11-5-8-19-7-1-2-9-20(19)22/h1-2,5,7-9,11H,3-4,6,10,12-18H2,(H,28,29,32)
• InChIKey: PXRSOMRPEYXTDA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10791248) is 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1[nH]c(SCCCN2CCN(c3cccc4ccccc34)CC2)nc2sc3c(c12)CCCC3.

What is the InChIKey of 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PXRSOMRPEYXTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS2/c32-25-24-21-10-3-4-12-23(21)34-26(24)29-27(28-25)33-18-6-13-30-14-16-31(17-15-30)22-11-5-8-19-7-1-2-9-20(19)22/h1-2,5,7-9,11H,3-4,6,10,12-18H2,(H,28,29,32).

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

2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 490.70 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-naphthalen-1-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10791248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).