3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

C12H9FN2O4S — CID 78945073

IUPAC3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cc(F)c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H9FN2O4S/c13-9-6-15(12(19)14-11(9)18)5-8-2-1-7(20-8)3-4-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,18,19)
InChIKeyGBFYJDROOJHFEP-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.88
Rot. Bonds4

About 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid

3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 78945073) has the molecular formula C12H9FN2O4S and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID78945073
Molecular FormulaC12H9FN2O4S
Molecular Weight296.28 g/mol
Exact Mass296.03
IUPAC Name3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(Cn2cc(F)c(=O)[nH]c2=O)s1
InChIInChI=1S/C12H9FN2O4S/c13-9-6-15(12(19)14-11(9)18)5-8-2-1-7(20-8)3-4-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,18,19)
InChIKeyGBFYJDROOJHFEP-UHFFFAOYSA-N
XLogP0.88
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid (CID 78945073) is 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc(Cn2cc(F)c(=O)[nH]c2=O)s1.
What is the InChIKey of 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is GBFYJDROOJHFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O4S/c13-9-6-15(12(19)14-11(9)18)5-8-2-1-7(20-8)3-4-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,18,19).
What are the key properties of 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid?
3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 78945073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).