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

C27H32N6OS2 — CID 11341387

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

3-amino-2-[3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 11341387) has the molecular formula C27H32N6OS2 and a molecular weight of 520.73 g/mol. Its IUPAC name is 3-amino-2-[3-[4-(4-methylquinolin-2-yl)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-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 11341387
• Molecular Formula: C27H32N6OS2
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.21
• IUPAC Name: 3-amino-2-[3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cc(N2CCN(CCCSc3nc4sc5c(c4c(=O)n3N)CCCC5)CC2)nc2ccccc12
• InChI: InChI=1S/C27H32N6OS2/c1-18-17-23(29-21-9-4-2-7-19(18)21)32-14-12-31(13-15-32)11-6-16-35-27-30-25-24(26(34)33(27)28)20-8-3-5-10-22(20)36-25/h2,4,7,9,17H,3,5-6,8,10-16,28H2,1H3
• InChIKey: RXTJSWFHFLXYMK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	4.21
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-(4-methylquinolin-2-yl)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-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 11341387) is 3-amino-2-[3-[4-(4-methylquinolin-2-yl)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-(4-methylquinolin-2-yl)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-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cc(N2CCN(CCCSc3nc4sc5c(c4c(=O)n3N)CCCC5)CC2)nc2ccccc12.

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

The InChIKey is RXTJSWFHFLXYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6OS2/c1-18-17-23(29-21-9-4-2-7-19(18)21)32-14-12-31(13-15-32)11-6-16-35-27-30-25-24(26(34)33(27)28)20-8-3-5-10-22(20)36-25/h2,4,7,9,17H,3,5-6,8,10-16,28H2,1H3.

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

3-amino-2-[3-[4-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 520.73 g/mol, XLogP of 4.21, 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-(4-methylquinolin-2-yl)piperazin-1-yl]propylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 11341387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).