(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

C15H11FO4S — CID 69138519

IUPAC(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2F)s1
InChIInChI=1S/C15H11FO4S/c16-11-4-2-1-3-9(11)7-10-5-6-14(21-10)12(17)8-13(18)15(19)20/h1-6,8,18H,7H2,(H,19,20)/b13-8-
InChIKeyNQINUDGTGQGLSC-JYRVWZFOSA-N
MW306.31 g/mol
LogP3.19
Rot. Bonds5

About (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid

(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (PubChem CID 69138519) has the molecular formula C15H11FO4S and a molecular weight of 306.31 g/mol. Its IUPAC name is (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
PubChem CID69138519
Molecular FormulaC15H11FO4S
Molecular Weight306.31 g/mol
Exact Mass306.04
IUPAC Name(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
SMILESO=C(O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2F)s1
InChIInChI=1S/C15H11FO4S/c16-11-4-2-1-3-9(11)7-10-5-6-14(21-10)12(17)8-13(18)15(19)20/h1-6,8,18H,7H2,(H,19,20)/b13-8-
InChIKeyNQINUDGTGQGLSC-JYRVWZFOSA-N
XLogP3.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid (CID 69138519) is (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is O=C(O)/C(O)=C/C(=O)c1ccc(Cc2ccccc2F)s1.
What is the InChIKey of (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
The InChIKey is NQINUDGTGQGLSC-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H11FO4S/c16-11-4-2-1-3-9(11)7-10-5-6-14(21-10)12(17)8-13(18)15(19)20/h1-6,8,18H,7H2,(H,19,20)/b13-8-.
What are the key properties of (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid?
(Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid has a molecular weight of 306.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[5-[(2-fluorophenyl)methyl]thiophen-2-yl]-2-hydroxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 69138519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).