ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate

C11H13NO3S — CID 169464328

IUPACethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CCN)s1
InChIInChI=1S/C11H13NO3S/c1-2-15-11(14)10(13)9-6-5-8(16-9)4-3-7-12/h3-6H,2,7,12H2,1H3
InChIKeyXKVUTKUGBMVZQC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate

ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate (PubChem CID 169464328) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate
PubChem CID169464328
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(C=CCN)s1
InChIInChI=1S/C11H13NO3S/c1-2-15-11(14)10(13)9-6-5-8(16-9)4-3-7-12/h3-6H,2,7,12H2,1H3
InChIKeyXKVUTKUGBMVZQC-UHFFFAOYSA-N
XLogP1.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[5-(2-ethoxy-2-oxoacetyl)thiophen-2-yl]prop-2-enoate
CID 169479630
ethyl 5-(3-sulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169455406
ethyl 5-[3-(methylamino)prop-1-enyl]thiophene-2-carboxylate
CID 169473830
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170796387
ethyl 2-[5-(azidomethyl)thiophen-2-yl]-2-oxoacetate
CID 22120824
5-(3-aminoprop-1-enyl)thiophene-2-sulfonamide
CID 169463635
ethyl 4-(5-chlorothiophen-2-yl)but-3-enoate
CID 170795521
1-[5-(3-sulfanylprop-1-enyl)thiophen-2-yl]ethanone
CID 169454745
ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
CID 102764348
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
5-[3-(methylamino)prop-1-enyl]thiophene-2-carboxylic acid
CID 169473178
ethyl 2-[5-(3-cyano-1,2-dihydroxypropyl)thiophen-2-yl]-2-oxoacetate
CID 171901848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate (CID 169464328) is ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(C=CCN)s1.
What is the InChIKey of ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate?
The InChIKey is XKVUTKUGBMVZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-15-11(14)10(13)9-6-5-8(16-9)4-3-7-12/h3-6H,2,7,12H2,1H3.
What are the key properties of ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate?
ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate has a molecular weight of 239.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-aminoprop-1-enyl)thiophen-2-yl]-2-oxoacetate is sourced from PubChem (CID 169464328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).