3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H31N5O2S2 — CID 10576879

About 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 10576879) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 10576879
• Molecular Formula: C24H31N5O2S2
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.19
• IUPAC Name: 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1
• InChI: InChI=1S/C24H31N5O2S2/c1-31-19-9-4-3-8-18(19)28-14-12-27(13-15-28)11-6-16-32-24-26-22-21(23(30)29(24)25)17-7-2-5-10-20(17)33-22/h3-4,8-9H,2,5-7,10-16,25H2,1H3
• InChIKey: DZOIGSPMCOMTEW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 76.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 10576879) is 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(CCCSc2nc3sc4c(c3c(=O)n2N)CCCC4)CC1.

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

The InChIKey is DZOIGSPMCOMTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-31-19-9-4-3-8-18(19)28-14-12-27(13-15-28)11-6-16-32-24-26-22-21(23(30)29(24)25)17-7-2-5-10-20(17)33-22/h3-4,8-9H,2,5-7,10-16,25H2,1H3.

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

3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 485.68 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).