1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid

C20H19ClFNO2S2 — CID 123891867

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(Cl)s2)CC=C1
InChIInChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-10H,2-3,11-13H2,(H,24,25)
InChIKeyVTPPWTWQCJLNAY-UHFFFAOYSA-N
MW423.96 g/mol
LogP5.57
Rot. Bonds8

About 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid

1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid (PubChem CID 123891867) has the molecular formula C20H19ClFNO2S2 and a molecular weight of 423.96 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid
PubChem CID123891867
Molecular FormulaC20H19ClFNO2S2
Molecular Weight423.96 g/mol
Exact Mass423.05
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid
SMILESO=C(O)C1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(Cl)s2)CC=C1
InChIInChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(22)8-6-14/h1,4-10H,2-3,11-13H2,(H,24,25)
InChIKeyVTPPWTWQCJLNAY-UHFFFAOYSA-N
XLogP5.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid (CID 123891867) is 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid is O=C(O)C1=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-pyridine-5-carboxylic acid?
The InChIKey is VTPPWTWQCJLNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO2S2/c21-18-10-9-16(27-18)13-23-11-1-4-17(20(24)25)19(23)26-12-2-3-14-5-7-15(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-pyridine-5-carboxylic acid?
1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid has a molecular weight of 423.96 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 123891867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).