[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C16H12ClFO4S — CID 2443640

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12ClFO4S/c17-15-7-6-14(23-15)13(20)9-22-16(21)8-5-12(19)10-1-3-11(18)4-2-10/h1-4,6-7H,5,8-9H2
InChIKeyYFUSGQBUNJEGRU-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.93
Rot. Bonds7

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 2443640) has the molecular formula C16H12ClFO4S and a molecular weight of 354.79 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID2443640
Molecular FormulaC16H12ClFO4S
Molecular Weight354.79 g/mol
Exact Mass354.01
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESO=C(CCC(=O)c1ccc(F)cc1)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H12ClFO4S/c17-15-7-6-14(23-15)13(20)9-22-16(21)8-5-12(19)10-1-3-11(18)4-2-10/h1-4,6-7H,5,8-9H2
InChIKeyYFUSGQBUNJEGRU-UHFFFAOYSA-N
XLogP3.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 2443640) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is O=C(CCC(=O)c1ccc(F)cc1)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is YFUSGQBUNJEGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO4S/c17-15-7-6-14(23-15)13(20)9-22-16(21)8-5-12(19)10-1-3-11(18)4-2-10/h1-4,6-7H,5,8-9H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 354.79 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 2443640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).