[1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C20H19ClFNO3S2 — CID 67133547

About [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133547) has the molecular formula C20H19ClFNO3S2 and a molecular weight of 439.96 g/mol. Its IUPAC name is [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
• PubChem CID: 67133547
• Molecular Formula: C20H19ClFNO3S2
• Molecular Weight: 439.96 g/mol
• Exact Mass: 439.05
• IUPAC Name: [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
• SMILES: O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(Cl)s2)CC=C1
• InChI: InChI=1S/C20H19ClFNO3S2/c21-18-10-9-16(28-18)13-23-11-1-4-17(26-20(24)25)19(23)27-12-2-3-14-5-7-15(22)8-6-14/h1,4-10H,2-3,11-13H2,(H,24,25)
• InChIKey: PYOFKCNTNGQJBQ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.96
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
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 [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

The IUPAC name of [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133547) is [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

What is the SMILES notation for [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

The canonical SMILES for [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(Cl)s2)CC=C1.

What is the InChIKey of [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

The InChIKey is PYOFKCNTNGQJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO3S2/c21-18-10-9-16(28-18)13-23-11-1-4-17(26-20(24)25)19(23)27-12-2-3-14-5-7-15(22)8-6-14/h1,4-10H,2-3,11-13H2,(H,24,25).

What are the key properties of [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?

[1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 439.96 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).