methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate

C13H18O3S — CID 751049

IUPACmethyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate
SMILESCCc1cc(C(=O)CCC(=O)OC)c(CC)s1
InChIInChI=1S/C13H18O3S/c1-4-9-8-10(12(5-2)17-9)11(14)6-7-13(15)16-3/h8H,4-7H2,1-3H3
InChIKeyMKULVFLWYHQIIB-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.01
Rot. Bonds6

About methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate

methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 751049) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate
PubChem CID751049
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Namemethyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate
SMILESCCc1cc(C(=O)CCC(=O)OC)c(CC)s1
InChIInChI=1S/C13H18O3S/c1-4-9-8-10(12(5-2)17-9)11(14)6-7-13(15)16-3/h8H,4-7H2,1-3H3
InChIKeyMKULVFLWYHQIIB-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate (CID 751049) is methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate is CCc1cc(C(=O)CCC(=O)OC)c(CC)s1.
What is the InChIKey of methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is MKULVFLWYHQIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-4-9-8-10(12(5-2)17-9)11(14)6-7-13(15)16-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate?
methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 254.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-diethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 751049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).