6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

C20H20FNO2S2 — CID 67134365

IUPAC6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=C(F)N(Cc2cccs2)C1SCCCc1ccccc1
InChIInChI=1S/C20H20FNO2S2/c21-18-11-10-17(20(23)24)19(22(18)14-16-9-5-12-25-16)26-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,23,24)
InChIKeyKSOGQNYVIJMZQP-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.08
Rot. Bonds8

About 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67134365) has the molecular formula C20H20FNO2S2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67134365
Molecular FormulaC20H20FNO2S2
Molecular Weight389.52 g/mol
Exact Mass389.09
IUPAC Name6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=C(F)N(Cc2cccs2)C1SCCCc1ccccc1
InChIInChI=1S/C20H20FNO2S2/c21-18-11-10-17(20(23)24)19(22(18)14-16-9-5-12-25-16)26-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,23,24)
InChIKeyKSOGQNYVIJMZQP-UHFFFAOYSA-N
XLogP5.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67134365) is 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=C(F)N(Cc2cccs2)C1SCCCc1ccccc1.
What is the InChIKey of 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is KSOGQNYVIJMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S2/c21-18-11-10-17(20(23)24)19(22(18)14-16-9-5-12-25-16)26-13-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-12,19H,4,8,13-14H2,(H,23,24).
What are the key properties of 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 389.52 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(3-phenylpropylsulfanyl)-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67134365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).