[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C23H16FNO5S — CID 4164527

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C1COc2ccc(C(=O)COC(=O)C(=Cc3ccc(F)cc3)c3cccs3)cc2N1
InChIInChI=1S/C23H16FNO5S/c24-16-6-3-14(4-7-16)10-17(21-2-1-9-31-21)23(28)30-12-19(26)15-5-8-20-18(11-15)25-22(27)13-29-20/h1-11H,12-13H2,(H,25,27)
InChIKeySSUMLZQSZUOQTR-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.18
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 4164527) has the molecular formula C23H16FNO5S and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID4164527
Molecular FormulaC23H16FNO5S
Molecular Weight437.45 g/mol
Exact Mass437.07
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESO=C1COc2ccc(C(=O)COC(=O)C(=Cc3ccc(F)cc3)c3cccs3)cc2N1
InChIInChI=1S/C23H16FNO5S/c24-16-6-3-14(4-7-16)10-17(21-2-1-9-31-21)23(28)30-12-19(26)15-5-8-20-18(11-15)25-22(27)13-29-20/h1-11H,12-13H2,(H,25,27)
InChIKeySSUMLZQSZUOQTR-UHFFFAOYSA-N
XLogP4.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819427
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8819381
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 4852172
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
6-[2-(2,2,2-trifluoroethoxy)acetyl]-4H-1,4-benzoxazin-3-one
CID 104932533
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 18280860

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 4164527) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is O=C1COc2ccc(C(=O)COC(=O)C(=Cc3ccc(F)cc3)c3cccs3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is SSUMLZQSZUOQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5S/c24-16-6-3-14(4-7-16)10-17(21-2-1-9-31-21)23(28)30-12-19(26)15-5-8-20-18(11-15)25-22(27)13-29-20/h1-11H,12-13H2,(H,25,27).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 437.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 4164527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).