7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C25H32N2OS2 — CID 4637795

About 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4637795) has the molecular formula C25H32N2OS2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 4637795
• Molecular Formula: C25H32N2OS2
• Molecular Weight: 440.68 g/mol
• Exact Mass: 440.20
• IUPAC Name: 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C25H32N2OS2/c1-6-7-13-29-24-26-22-21(23(28)27(24)18-10-8-9-16(2)14-18)19-12-11-17(25(3,4)5)15-20(19)30-22/h8-10,14,17H,6-7,11-13,15H2,1-5H3
• InChIKey: PTPYUTFVMLPNQL-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.68
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4637795) is 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(C)c1)CCC(C(C)(C)C)C3.

What is the InChIKey of 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is PTPYUTFVMLPNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2OS2/c1-6-7-13-29-24-26-22-21(23(28)27(24)18-10-8-9-16(2)14-18)19-12-11-17(25(3,4)5)15-20(19)30-22/h8-10,14,17H,6-7,11-13,15H2,1-5H3.

What are the key properties of 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 440.68 g/mol, XLogP of 6.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-butylsulfanyl-3-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4637795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).