[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

C23H19NO4S — CID 24653693

IUPAC[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C23H19NO4S/c25-22(16-28-23(26)13-12-18-9-6-14-29-18)24-19-10-4-5-11-21(19)27-15-20(24)17-7-2-1-3-8-17/h1-14,20H,15-16H2/b13-12+
InChIKeyXXGGZDWQNQZPCG-OUKQBFOZSA-N
MW405.48 g/mol
LogP4.47
Rot. Bonds5

About [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 24653693) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID24653693
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESO=C(/C=C/c1cccs1)OCC(=O)N1c2ccccc2OCC1c1ccccc1
InChIInChI=1S/C23H19NO4S/c25-22(16-28-23(26)13-12-18-9-6-14-29-18)24-19-10-4-5-11-21(19)27-15-20(24)17-7-2-1-3-8-17/h1-14,20H,15-16H2/b13-12+
InChIKeyXXGGZDWQNQZPCG-OUKQBFOZSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] furan-2-carboxylate
CID 40734673
[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386097
2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
[2-(N-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 5023945
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 41182902
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 18287550
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
[2-[benzyl(methyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2355389
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
(dimethylamino)methyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 122223996
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 24653693) is [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is O=C(/C=C/c1cccs1)OCC(=O)N1c2ccccc2OCC1c1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is XXGGZDWQNQZPCG-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H19NO4S/c25-22(16-28-23(26)13-12-18-9-6-14-29-18)24-19-10-4-5-11-21(19)27-15-20(24)17-7-2-1-3-8-17/h1-14,20H,15-16H2/b13-12+.
What are the key properties of [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 405.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 24653693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).