[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C26H19N3O5S — CID 2642299

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C1COc2ccc(C(=O)COC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1
InChIInChI=1S/C26H19N3O5S/c30-21(17-8-10-22-20(13-17)27-24(31)16-33-22)15-34-25(32)11-9-18-14-29(19-5-2-1-3-6-19)28-26(18)23-7-4-12-35-23/h1-14H,15-16H2,(H,27,31)/b11-9+
InChIKeyNDZFJIDYUMIKRX-PKNBQFBNSA-N
MW485.52 g/mol
LogP4.37
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2642299) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID2642299
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESO=C1COc2ccc(C(=O)COC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1
InChIInChI=1S/C26H19N3O5S/c30-21(17-8-10-22-20(13-17)27-24(31)16-33-22)15-34-25(32)11-9-18-14-29(19-5-2-1-3-6-19)28-26(18)23-7-4-12-35-23/h1-14H,15-16H2,(H,27,31)/b11-9+
InChIKeyNDZFJIDYUMIKRX-PKNBQFBNSA-N
XLogP4.37
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
[2-(1-adamantyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3545532
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3587873
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41144188
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 4164527

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 2642299) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is O=C1COc2ccc(C(=O)COC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NDZFJIDYUMIKRX-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H19N3O5S/c30-21(17-8-10-22-20(13-17)27-24(31)16-33-22)15-34-25(32)11-9-18-14-29(19-5-2-1-3-6-19)28-26(18)23-7-4-12-35-23/h1-14H,15-16H2,(H,27,31)/b11-9+.
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 485.52 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2642299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).