1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid

C21H20F3NO2S3 — CID 118363981

IUPAC1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2S3/c1-14(30-16-6-2-5-15(11-16)21(22,23)24)13-29-19-18(20(26)27)8-3-9-25(19)12-17-7-4-10-28-17/h2-11,14,19H,12-13H2,1H3,(H,26,27)
InChIKeyJZXNRPPRKDEXND-UHFFFAOYSA-N
MW471.59 g/mol
LogP6.35
Rot. Bonds8

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

1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 118363981) has the molecular formula C21H20F3NO2S3 and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID118363981
Molecular FormulaC21H20F3NO2S3
Molecular Weight471.59 g/mol
Exact Mass471.06
IUPAC Name1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3NO2S3/c1-14(30-16-6-2-5-15(11-16)21(22,23)24)13-29-19-18(20(26)27)8-3-9-25(19)12-17-7-4-10-28-17/h2-11,14,19H,12-13H2,1H3,(H,26,27)
InChIKeyJZXNRPPRKDEXND-UHFFFAOYSA-N
XLogP6.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 118363981) is 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(CSC1C(C(=O)O)=CC=CN1Cc1cccs1)Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is JZXNRPPRKDEXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO2S3/c1-14(30-16-6-2-5-15(11-16)21(22,23)24)13-29-19-18(20(26)27)8-3-9-25(19)12-17-7-4-10-28-17/h2-11,14,19H,12-13H2,1H3,(H,26,27).
What are the key properties of 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 471.59 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-2-[2-[3-(trifluoromethyl)phenyl]sulfanylpropylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).