7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H36N2OS2 — CID 3832261

About 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 3832261) has the molecular formula C24H36N2OS2 and a molecular weight of 432.70 g/mol. Its IUPAC name is 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 3832261
• Molecular Formula: C24H36N2OS2
• Molecular Weight: 432.70 g/mol
• Exact Mass: 432.23
• IUPAC Name: 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: C=CCn1c(SCCCCCCC)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3
• InChI: InChI=1S/C24H36N2OS2/c1-6-8-9-10-11-15-28-23-25-21-20(22(27)26(23)14-7-2)18-13-12-17(24(3,4)5)16-19(18)29-21/h7,17H,2,6,8-16H2,1,3-5H3
• InChIKey: MKOOJJOTJFTPDL-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 34.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 3832261) is 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is C=CCn1c(SCCCCCCC)nc2sc3c(c2c1=O)CCC(C(C)(C)C)C3.

What is the InChIKey of 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is MKOOJJOTJFTPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2OS2/c1-6-8-9-10-11-15-28-23-25-21-20(22(27)26(23)14-7-2)18-13-12-17(24(3,4)5)16-19(18)29-21/h7,17H,2,6,8-16H2,1,3-5H3.

What are the key properties of 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 432.70 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-2-heptylsulfanyl-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3832261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).