benzyl 4-oxo-4-thiophen-2-ylbutanoate

C15H14O3S — CID 2358378

IUPACbenzyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1ccccc1
InChIInChI=1S/C15H14O3S/c16-13(14-7-4-10-19-14)8-9-15(17)18-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyINIZORIEHSDKBC-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.45
Rot. Bonds6

About benzyl 4-oxo-4-thiophen-2-ylbutanoate

benzyl 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 2358378) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is benzyl 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namebenzyl 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID2358378
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Namebenzyl 4-oxo-4-thiophen-2-ylbutanoate
SMILESO=C(CCC(=O)c1cccs1)OCc1ccccc1
InChIInChI=1S/C15H14O3S/c16-13(14-7-4-10-19-14)8-9-15(17)18-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2
InChIKeyINIZORIEHSDKBC-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
CID 134392621
[2-(benzylamino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2465528
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503
dibenzyl 4-oxoheptanedioate
CID 14639376
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
6-oxo-2-(phenylmethoxycarbonylamino)-6-thiophen-2-ylhexanoic acid
CID 103819688
4-O-amino 1-O-benzyl butanedioate
CID 54013080
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2391512
2-propan-2-yloxyethyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78790052
[2-(N-ethylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 2367156
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
CID 135055647

Frequently Asked Questions

What is the IUPAC name of benzyl 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of benzyl 4-oxo-4-thiophen-2-ylbutanoate (CID 2358378) is benzyl 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for benzyl 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for benzyl 4-oxo-4-thiophen-2-ylbutanoate is O=C(CCC(=O)c1cccs1)OCc1ccccc1.
What is the InChIKey of benzyl 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is INIZORIEHSDKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-13(14-7-4-10-19-14)8-9-15(17)18-11-12-5-2-1-3-6-12/h1-7,10H,8-9,11H2.
What are the key properties of benzyl 4-oxo-4-thiophen-2-ylbutanoate?
benzyl 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 274.34 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 2358378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).