2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

C16H15FN2O3S — CID 54765833

IUPAC2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C16H15FN2O3S/c1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17/h3-8H,1-2H3,(H2,18,20)(H,21,22)
InChIKeyUETISENUIIDNRY-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.94
Rot. Bonds5

About 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid

2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (PubChem CID 54765833) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
PubChem CID54765833
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid
SMILESCC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O
InChIInChI=1S/C16H15FN2O3S/c1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17/h3-8H,1-2H3,(H2,18,20)(H,21,22)
InChIKeyUETISENUIIDNRY-UHFFFAOYSA-N
XLogP2.94
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid (CID 54765833) is 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is CC(C)(Sc1ccncc1-c1ccc(C(N)=O)cc1F)C(=O)O.
What is the InChIKey of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is UETISENUIIDNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-16(2,15(21)22)23-13-5-6-19-8-11(13)10-4-3-9(14(18)20)7-12(10)17/h3-8H,1-2H3,(H2,18,20)(H,21,22).
What are the key properties of 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid?
2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 334.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-carbamoyl-2-fluorophenyl)-4-pyridinyl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 54765833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).