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

C26H30N6OS2 — CID 11752512

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

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 11752512) has the molecular formula C26H30N6OS2 and a molecular weight of 506.70 g/mol. Its IUPAC name is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-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-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 11752512
• Molecular Formula: C26H30N6OS2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.19
• IUPAC Name: 3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C26H30N6OS2/c27-32-25(33)23-19-7-2-4-9-21(19)35-24(23)29-26(32)34-17-5-12-30-13-15-31(16-14-30)22-11-10-18-6-1-3-8-20(18)28-22/h1,3,6,8,10-11H,2,4-5,7,9,12-17,27H2
• InChIKey: JIWMRJSKGUAANW-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	3.90
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-quinolin-2-ylpiperazin-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-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 11752512) is 3-amino-2-[3-(4-quinolin-2-ylpiperazin-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-quinolin-2-ylpiperazin-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-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is JIWMRJSKGUAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6OS2/c27-32-25(33)23-19-7-2-4-9-21(19)35-24(23)29-26(32)34-17-5-12-30-13-15-31(16-14-30)22-11-10-18-6-1-3-8-20(18)28-22/h1,3,6,8,10-11H,2,4-5,7,9,12-17,27H2.

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

3-amino-2-[3-(4-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 506.70 g/mol, XLogP of 3.90, 6 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-quinolin-2-ylpiperazin-1-yl)propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11752512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).