methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate

C11H12O4S — CID 170500725

IUPACmethyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)CC=Cc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-9(12)5-3-4-8-6-7-16-10(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGHUHOCWGWJOVRJ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.11
Rot. Bonds4

About methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate

methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate (PubChem CID 170500725) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
PubChem CID170500725
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Namemethyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
SMILESCOC(=O)CC=Cc1ccsc1C(=O)OC
InChIInChI=1S/C11H12O4S/c1-14-9(12)5-3-4-8-6-7-16-10(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3
InChIKeyGHUHOCWGWJOVRJ-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate (CID 170500725) is methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate is COC(=O)CC=Cc1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
The InChIKey is GHUHOCWGWJOVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-14-9(12)5-3-4-8-6-7-16-10(8)11(13)15-2/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate?
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-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 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate is sourced from PubChem (CID 170500725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).