methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate

C17H15NO3S — CID 14950533

IUPACmethyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCOC(=O)C(C#N)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H15NO3S/c1-21-17(20)14(11-18)13(12-6-3-2-4-7-12)10-15(19)16-8-5-9-22-16/h2-9,13-14H,10H2,1H3
InChIKeyUCEKIEVEBKULQH-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.42
Rot. Bonds6

About methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate

methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate (PubChem CID 14950533) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
PubChem CID14950533
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Namemethyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
SMILESCOC(=O)C(C#N)C(CC(=O)c1cccs1)c1ccccc1
InChIInChI=1S/C17H15NO3S/c1-21-17(20)14(11-18)13(12-6-3-2-4-7-12)10-15(19)16-8-5-9-22-16/h2-9,13-14H,10H2,1H3
InChIKeyUCEKIEVEBKULQH-UHFFFAOYSA-N
XLogP3.42
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Suprofen methyl ester
CID 3642305
2-[1-(2-Methylphenyl)-3-oxo-3-thiophen-2-ylpropyl]propanedinitrile
CID 3723106
(2RS)-2-(5-Benzoylthiophen-3-yl)propanoic acid
CID 13134869
4-Methyl-5-(2-oxo-2-(2-thienyl)ethyl)-2-phenyl-6-thioxocyclohexa-1,3-dienecarb onitrile
CID 4019005
4-Oxo-2-phenyl-4-thiophen-2-ylbutanenitrile
CID 2747666
Tiaprofenic Acid Methyl Ester
CID 527330
2-(3-Oxo-1-phenyl-3-thiophen-2-ylpropyl)propanedinitrile
CID 2833742
Methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanyl-cyclohex-3-en-1-yl)acetate
CID 15956218
Ethyl 2-acetyl-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate
CID 146164624
Ethyl 2,5-dioxo-3-phenyl-5-thiophen-2-ylpentanoate
CID 146164625
2-(4-(Thien-2-ylcarbonyl)phenyl)propiononitrile
CID 103686
Tert-butyl 2-(4-fluorophenyl)-5-oxo-5-thiophen-2-ylpentanoate
CID 18182763

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The IUPAC name of methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate (CID 14950533) is methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate.
What is the SMILES notation for methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The canonical SMILES for methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate is COC(=O)C(C#N)C(CC(=O)c1cccs1)c1ccccc1.
What is the InChIKey of methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
The InChIKey is UCEKIEVEBKULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-21-17(20)14(11-18)13(12-6-3-2-4-7-12)10-15(19)16-8-5-9-22-16/h2-9,13-14H,10H2,1H3.
What are the key properties of methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate?
methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate has a molecular weight of 313.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-5-oxo-3-phenyl-5-thiophen-2-ylpentanoate is sourced from PubChem (CID 14950533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).