1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one

C16H18O3S — CID 105098364

IUPAC1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCCc2cccs2)c1
InChIInChI=1S/C16H18O3S/c1-18-12-8-9-16(19-2)14(11-12)15(17)7-3-5-13-6-4-10-20-13/h4,6,8-11H,3,5,7H2,1-2H3
InChIKeyVEQPUJGCGQZULP-UHFFFAOYSA-N
MW290.38 g/mol
LogP3.97
Rot. Bonds7

About 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one

1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one (PubChem CID 105098364) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one
PubChem CID105098364
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one
SMILESCOc1ccc(OC)c(C(=O)CCCc2cccs2)c1
InChIInChI=1S/C16H18O3S/c1-18-12-8-9-16(19-2)14(11-12)15(17)7-3-5-13-6-4-10-20-13/h4,6,8-11H,3,5,7H2,1-2H3
InChIKeyVEQPUJGCGQZULP-UHFFFAOYSA-N
XLogP3.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4-thiophen-2-ylbutan-1-one
CID 105094097
3-amino-1-(2,5-dimethoxyphenyl)propan-1-one
CID 10149089
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 9477807
1-(5-methoxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105123969
5-chloro-1-(2,5-dimethoxyphenyl)pentan-1-one
CID 18931430
1-(2,5-dimethoxyphenyl)-3-(furan-2-yl)propan-1-one
CID 105098345
1-(2,5-dimethoxyphenyl)-5-methylhexan-1-one
CID 115795487
1-(4-methoxyphenyl)-3-thiophen-2-ylpropan-1-one
CID 63774976
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
6-(2,5-dimethoxyphenyl)-2-methyl-6-oxohexanoic acid
CID 70041189
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one (CID 105098364) is 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one is COc1ccc(OC)c(C(=O)CCCc2cccs2)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is VEQPUJGCGQZULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3S/c1-18-12-8-9-16(19-2)14(11-12)15(17)7-3-5-13-6-4-10-20-13/h4,6,8-11H,3,5,7H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one?
1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 290.38 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 105098364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).