(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate

C9H9NO3S — CID 2381817

IUPAC(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C9H9NO3S/c10-8(11)6-13-9(12)4-3-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11)/b4-3+
InChIKeyCMCVHJCEVOUSIV-ONEGZZNKSA-N
MW211.24 g/mol
LogP0.79
Rot. Bonds4

About (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate

(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2381817) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2381817
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate
SMILESNC(=O)COC(=O)/C=C/c1cccs1
InChIInChI=1S/C9H9NO3S/c10-8(11)6-13-9(12)4-3-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11)/b4-3+
InChIKeyCMCVHJCEVOUSIV-ONEGZZNKSA-N
XLogP0.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2386862
[2-(methylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2423459
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 5790220
[2-(ethylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2119250
[2-(2-methylpropanoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2388181
[2-(carbamoylamino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2410803
[2-oxo-2-(prop-2-enylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 2413625
(E)-Ethyl 3-(thiophen-2-yl)acrylate
CID 5372376
ethyl (Z)-3-thiophen-2-ylprop-2-enoate
CID 89208897
Ethyl (E)-3-(2-thienyl)prop-2-enoate
CID 586448
prop-2-enyl (E)-3-thiophen-2-ylprop-2-enoate
CID 70522239
(e)-4-Oxo-6-(2-(thiophen-2-yl)vinyl)-4h-pyran-2-carboxamide
CID 162787622

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate (CID 2381817) is (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate is NC(=O)COC(=O)/C=C/c1cccs1.
What is the InChIKey of (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is CMCVHJCEVOUSIV-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9NO3S/c10-8(11)6-13-9(12)4-3-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11)/b4-3+.
What are the key properties of (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate?
(2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 211.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2381817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).