4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C20H21ClN2OS2 — CID 44639743

About 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 44639743) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• PubChem CID: 44639743
• Molecular Formula: C20H21ClN2OS2
• Molecular Weight: 404.99 g/mol
• Exact Mass: 404.08
• IUPAC Name: 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
• SMILES: CC1CCc2c(sc3ncnc(SCCCOc4ccc(Cl)cc4)c23)C1
• InChI: InChI=1S/C20H21ClN2OS2/c1-13-3-8-16-17(11-13)26-20-18(16)19(22-12-23-20)25-10-2-9-24-15-6-4-14(21)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: IFMFQHRZABVOGO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 35.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.99
LogP ≤ 5	6.03
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 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The IUPAC name of 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 44639743) is 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC1CCc2c(sc3ncnc(SCCCOc4ccc(Cl)cc4)c23)C1.

What is the InChIKey of 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

The InChIKey is IFMFQHRZABVOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-13-3-8-16-17(11-13)26-20-18(16)19(22-12-23-20)25-10-2-9-24-15-6-4-14(21)5-7-15/h4-7,12-13H,2-3,8-11H2,1H3.

What are the key properties of 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?

4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 404.99 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-chlorophenoxy)propylsulfanyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 44639743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).