[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C20H19N3O3S — CID 2085670

IUPAC[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H19N3O3S/c1-2-21-18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)22-20(15)17-9-6-12-27-17/h3-13H,2,14H2,1H3,(H,21,24)/b11-10+
InChIKeyNZTYCBGVGOAEJQ-ZHACJKMWSA-N
MW381.46 g/mol
LogP3.29
Rot. Bonds7

About [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2085670) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID2085670
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H19N3O3S/c1-2-21-18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)22-20(15)17-9-6-12-27-17/h3-13H,2,14H2,1H3,(H,21,24)/b11-10+
InChIKeyNZTYCBGVGOAEJQ-ZHACJKMWSA-N
XLogP3.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 2085670) is [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is CCNC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccs1.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NZTYCBGVGOAEJQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-2-21-18(24)14-26-19(25)11-10-15-13-23(16-7-4-3-5-8-16)22-20(15)17-9-6-12-27-17/h3-13H,2,14H2,1H3,(H,21,24)/b11-10+.
What are the key properties of [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 381.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2085670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).