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

C26H25ClN2O2S — CID 28530620

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

3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 28530620) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 28530620
• Molecular Formula: C26H25ClN2O2S
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.13
• IUPAC Name: 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: Cc1cccc(-c2nc3sc4c(c3c(=O)n2CCCOc2ccc(Cl)cc2)CCCC4)c1
• InChI: InChI=1S/C26H25ClN2O2S/c1-17-6-4-7-18(16-17)24-28-25-23(21-8-2-3-9-22(21)32-25)26(30)29(24)14-5-15-31-20-12-10-19(27)11-13-20/h4,6-7,10-13,16H,2-3,5,8-9,14-15H2,1H3
• InChIKey: TXFAILHGOOXXBH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 44.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	6.43
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 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 28530620) is 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1cccc(-c2nc3sc4c(c3c(=O)n2CCCOc2ccc(Cl)cc2)CCCC4)c1.

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

The InChIKey is TXFAILHGOOXXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17-6-4-7-18(16-17)24-28-25-23(21-8-2-3-9-22(21)32-25)26(30)29(24)14-5-15-31-20-12-10-19(27)11-13-20/h4,6-7,10-13,16H,2-3,5,8-9,14-15H2,1H3.

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

3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 465.02 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chlorophenoxy)propyl]-2-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28530620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).