[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C15H14FNO3S — CID 7650969

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14FNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2
InChIKeySTFOPKCGCOJKDE-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.06
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650969) has the molecular formula C15H14FNO3S and a molecular weight of 307.35 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650969
Molecular FormulaC15H14FNO3S
Molecular Weight307.35 g/mol
Exact Mass307.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(F)cc1)OCC(=O)c1ccc[nH]1
InChIInChI=1S/C15H14FNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2
InChIKeySTFOPKCGCOJKDE-UHFFFAOYSA-N
XLogP3.06
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2464612
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 2549851
ethyl 2-oxo-2-(1H-pyrrol-2-yl)acetate
CID 294762
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 5946621
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 2535289
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 3308150
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(benzenesulfonamido)propanoate
CID 7909311
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(4-fluorophenyl)acetate
CID 4031192
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] thiophene-2-carboxylate
CID 4203769
[5-[2-(2-fluoroethoxy)ethyl]thiophen-2-yl]-(1H-pyrrol-2-yl)methanone
CID 175992480
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] acetate
CID 459076
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840859

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650969) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(F)cc1)OCC(=O)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is STFOPKCGCOJKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3S/c16-11-3-5-12(6-4-11)21-9-7-15(19)20-10-14(18)13-2-1-8-17-13/h1-6,8,17H,7,9-10H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 307.35 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).