ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate

C10H10O3S — CID 53411531

IUPACethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
SMILESCCOC(=O)C(=O)C=Cc1ccsc1
InChIInChI=1S/C10H10O3S/c1-2-13-10(12)9(11)4-3-8-5-6-14-7-8/h3-7H,2H2,1H3
InChIKeyVOWDAMHVMSSCOK-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.89
Rot. Bonds4

About ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate

ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate (PubChem CID 53411531) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate.

Molecular Properties

Compound Nameethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
PubChem CID53411531
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Nameethyl 2-oxo-4-thiophen-3-ylbut-3-enoate
SMILESCCOC(=O)C(=O)C=Cc1ccsc1
InChIInChI=1S/C10H10O3S/c1-2-13-10(12)9(11)4-3-8-5-6-14-7-8/h3-7H,2H2,1H3
InChIKeyVOWDAMHVMSSCOK-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-oxo-4-thiophen-3-ylbut-3-enoic acid
CID 18436648
ethyl N-[(E)-2-thiophen-3-ylethenyl]carbamate
CID 11849673
methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 35026955
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
(dimethylamino)methyl (Z)-3-thiophen-3-ylprop-2-enoate
CID 122223999
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
(E,2R)-2-amino-4-ethoxycarbonyl-5-thiophen-3-ylpent-4-enoic acid
CID 102508859
1-(4-methoxyphenyl)-3-thiophen-3-ylprop-2-en-1-one
CID 75647170
(Z)-1-phenyl-3-thiophen-3-ylprop-2-en-1-one
CID 54608846
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
ethyl 2-thiophen-3-ylprop-2-enoate
CID 89199275
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate?
The IUPAC name of ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate (CID 53411531) is ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate.
What is the SMILES notation for ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate?
The canonical SMILES for ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate is CCOC(=O)C(=O)C=Cc1ccsc1.
What is the InChIKey of ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate?
The InChIKey is VOWDAMHVMSSCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-2-13-10(12)9(11)4-3-8-5-6-14-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate?
ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate has a molecular weight of 210.25 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-thiophen-3-ylbut-3-enoate is sourced from PubChem (CID 53411531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).