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

C20H20FNO2S3 — CID 118363960

IUPAC2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2S3/c1-14(27-16-8-6-15(21)7-9-16)13-26-19-18(20(23)24)5-2-10-22(19)12-17-4-3-11-25-17/h2-11,14,19H,12-13H2,1H3,(H,23,24)
InChIKeyZYMFKIYVPYGZFX-UHFFFAOYSA-N
MW421.58 g/mol
LogP5.47
Rot. Bonds8

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

2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 118363960) has the molecular formula C20H20FNO2S3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID118363960
Molecular FormulaC20H20FNO2S3
Molecular Weight421.58 g/mol
Exact Mass421.06
IUPAC Name2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESCC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1ccc(F)cc1
InChIInChI=1S/C20H20FNO2S3/c1-14(27-16-8-6-15(21)7-9-16)13-26-19-18(20(23)24)5-2-10-22(19)12-17-4-3-11-25-17/h2-11,14,19H,12-13H2,1H3,(H,23,24)
InChIKeyZYMFKIYVPYGZFX-UHFFFAOYSA-N
XLogP5.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 118363960) is 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is CC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is ZYMFKIYVPYGZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO2S3/c1-14(27-16-8-6-15(21)7-9-16)13-26-19-18(20(23)24)5-2-10-22(19)12-17-4-3-11-25-17/h2-11,14,19H,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 421.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)sulfanylpropylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118363960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).