2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid

C16H16FNO4S — CID 102535485

IUPAC2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid
SMILESCCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(F)cc2)C1SC
InChIInChI=1S/C16H16FNO4S/c1-3-18-15(22)11(8-12(19)20)13(16(18)23-2)14(21)9-4-6-10(17)7-5-9/h4-7,16H,3,8H2,1-2H3,(H,19,20)
InChIKeySLUXFHXXDJCCHF-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.33
Rot. Bonds6

About 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid

2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid (PubChem CID 102535485) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid
PubChem CID102535485
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid
SMILESCCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(F)cc2)C1SC
InChIInChI=1S/C16H16FNO4S/c1-3-18-15(22)11(8-12(19)20)13(16(18)23-2)14(21)9-4-6-10(17)7-5-9/h4-7,16H,3,8H2,1-2H3,(H,19,20)
InChIKeySLUXFHXXDJCCHF-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid (CID 102535485) is 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid is CCN1C(=O)C(CC(=O)O)=C(C(=O)c2ccc(F)cc2)C1SC.
What is the InChIKey of 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid?
The InChIKey is SLUXFHXXDJCCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-3-18-15(22)11(8-12(19)20)13(16(18)23-2)14(21)9-4-6-10(17)7-5-9/h4-7,16H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid?
2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid has a molecular weight of 337.37 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-3-(4-fluorobenzoyl)-2-methylsulfanyl-5-oxo-2H-pyrrol-4-yl]acetic acid is sourced from PubChem (CID 102535485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).