2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

C21H22FNO2S2 — CID 67134100

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(SCCCc2ccc(F)cc2)N(Cc2cccs2)C=C1
InChIInChI=1S/C21H22FNO2S2/c1-15-10-11-23(14-18-5-3-12-26-18)20(19(15)21(24)25)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12,20H,2,4,13-14H2,1H3,(H,24,25)
InChIKeyHTQBOTUZQTXHHH-UHFFFAOYSA-N
MW403.54 g/mol
LogP5.31
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134100) has the molecular formula C21H22FNO2S2 and a molecular weight of 403.54 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67134100
Molecular FormulaC21H22FNO2S2
Molecular Weight403.54 g/mol
Exact Mass403.11
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(SCCCc2ccc(F)cc2)N(Cc2cccs2)C=C1
InChIInChI=1S/C21H22FNO2S2/c1-15-10-11-23(14-18-5-3-12-26-18)20(19(15)21(24)25)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12,20H,2,4,13-14H2,1H3,(H,24,25)
InChIKeyHTQBOTUZQTXHHH-UHFFFAOYSA-N
XLogP5.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.54
LogP ≤ 55.31
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 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134100) is 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(SCCCc2ccc(F)cc2)N(Cc2cccs2)C=C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is HTQBOTUZQTXHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2S2/c1-15-10-11-23(14-18-5-3-12-26-18)20(19(15)21(24)25)27-13-2-4-16-6-8-17(22)9-7-16/h3,5-12,20H,2,4,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 403.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-4-methyl-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).