2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid

C15H15FN2O4S — CID 23135953

IUPAC2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCCOc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C15H15FN2O4S/c1-2-22-12-7-18(8-13(19)20)15(17-14(12)21)23-9-10-3-5-11(16)6-4-10/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyJFKZYRQIHIIYBW-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.16
Rot. Bonds7

About 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid

2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid (PubChem CID 23135953) has the molecular formula C15H15FN2O4S and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
PubChem CID23135953
Molecular FormulaC15H15FN2O4S
Molecular Weight338.36 g/mol
Exact Mass338.07
IUPAC Name2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
SMILESCCOc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O
InChIInChI=1S/C15H15FN2O4S/c1-2-22-12-7-18(8-13(19)20)15(17-14(12)21)23-9-10-3-5-11(16)6-4-10/h3-7H,2,8-9H2,1H3,(H,19,20)
InChIKeyJFKZYRQIHIIYBW-UHFFFAOYSA-N
XLogP2.16
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid (CID 23135953) is 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid is CCOc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O.
What is the InChIKey of 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
The InChIKey is JFKZYRQIHIIYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O4S/c1-2-22-12-7-18(8-13(19)20)15(17-14(12)21)23-9-10-3-5-11(16)6-4-10/h3-7H,2,8-9H2,1H3,(H,19,20).
What are the key properties of 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid?
2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid has a molecular weight of 338.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxy-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid is sourced from PubChem (CID 23135953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).