methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate

C11H12O4S — CID 134946572

IUPACmethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1sccc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-3-15-10(12)5-4-9-8(6-7-16-9)11(13)14-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyWVMASFNSLXAPCX-SNAWJCMRSA-N
MW240.28 g/mol
LogP2.11
Rot. Bonds4

About methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate

methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate (PubChem CID 134946572) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
PubChem CID134946572
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate
SMILESCCOC(=O)/C=C/c1sccc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-3-15-10(12)5-4-9-8(6-7-16-9)11(13)14-2/h4-7H,3H2,1-2H3/b5-4+
InChIKeyWVMASFNSLXAPCX-SNAWJCMRSA-N
XLogP2.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.11
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

ethyl 3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 169481309
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)thiophene-3-carboxylate
CID 169481301
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
methyl 2-ethylthiophene-3-carboxylate
CID 13099127
methyl (E)-3-(3-chlorothiophen-2-yl)prop-2-enoate
CID 131247546
ethane;ethyl (E)-3-(1,3-thiazol-2-yl)prop-2-enoate
CID 145121193
prop-2-ynyl (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 14126979
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
ethyl 2-(2,2-dicyanoethenyl)thiophene-3-carboxylate
CID 170872032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate (CID 134946572) is methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate is CCOC(=O)/C=C/c1sccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate?
The InChIKey is WVMASFNSLXAPCX-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H12O4S/c1-3-15-10(12)5-4-9-8(6-7-16-9)11(13)14-2/h4-7H,3H2,1-2H3/b5-4+.
What are the key properties of methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate?
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]thiophene-3-carboxylate is sourced from PubChem (CID 134946572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).