2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

C21H21F2NO2S2 — CID 67133566

IUPAC2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccs2)C1SCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO2S2/c22-18-9-8-15(13-19(18)23)5-1-2-11-28-20-17(21(25)26)7-3-10-24(20)14-16-6-4-12-27-16/h3-4,6-10,12-13,20H,1-2,5,11,14H2,(H,25,26)
InChIKeyRBOBHMVVDMSJPZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP5.45
Rot. Bonds9

About 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid

2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (PubChem CID 67133566) has the molecular formula C21H21F2NO2S2 and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
PubChem CID67133566
Molecular FormulaC21H21F2NO2S2
Molecular Weight421.53 g/mol
Exact Mass421.10
IUPAC Name2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccs2)C1SCCCCc1ccc(F)c(F)c1
InChIInChI=1S/C21H21F2NO2S2/c22-18-9-8-15(13-19(18)23)5-1-2-11-28-20-17(21(25)26)7-3-10-24(20)14-16-6-4-12-27-16/h3-4,6-10,12-13,20H,1-2,5,11,14H2,(H,25,26)
InChIKeyRBOBHMVVDMSJPZ-UHFFFAOYSA-N
XLogP5.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.53
LogP ≤ 55.45
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-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid (CID 67133566) is 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2cccs2)C1SCCCCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
The InChIKey is RBOBHMVVDMSJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2S2/c22-18-9-8-15(13-19(18)23)5-1-2-11-28-20-17(21(25)26)7-3-10-24(20)14-16-6-4-12-27-16/h3-4,6-10,12-13,20H,1-2,5,11,14H2,(H,25,26).
What are the key properties of 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid?
2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid has a molecular weight of 421.53 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).