ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate

C13H16O4S — CID 170796387

IUPACethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
SMILESCCOC(=O)CC=Cc1ccc(C(=O)OCC)s1
InChIInChI=1S/C13H16O4S/c1-3-16-12(14)7-5-6-10-8-9-11(18-10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMBWMCIWZFNSGKF-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.89
Rot. Bonds6

About ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate

ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate (PubChem CID 170796387) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
PubChem CID170796387
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Nameethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
SMILESCCOC(=O)CC=Cc1ccc(C(=O)OCC)s1
InChIInChI=1S/C13H16O4S/c1-3-16-12(14)7-5-6-10-8-9-11(18-10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyMBWMCIWZFNSGKF-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate (CID 170796387) is ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate is CCOC(=O)CC=Cc1ccc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The InChIKey is MBWMCIWZFNSGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-16-12(14)7-5-6-10-8-9-11(18-10)13(15)17-4-2/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate has a molecular weight of 268.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-ethoxy-4-oxobut-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 170796387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).