[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H18O3S — CID 55367907

IUPAC[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC/C=C/c2ccccc2)s1
InChIInChI=1S/C18H18O3S/c1-14-9-11-17(22-14)16(19)10-12-18(20)21-13-5-8-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3/b8-5+
InChIKeyPCOUZGBETZFVTF-VMPITWQZSA-N
MW314.41 g/mol
LogP4.28
Rot. Bonds7

About [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate

[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55367907) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55367907
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC/C=C/c2ccccc2)s1
InChIInChI=1S/C18H18O3S/c1-14-9-11-17(22-14)16(19)10-12-18(20)21-13-5-8-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3/b8-5+
InChIKeyPCOUZGBETZFVTF-VMPITWQZSA-N
XLogP4.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

3-phenylprop-2-enyl butanoate;[(E)-3-phenylprop-2-enyl] butanoate
CID 89428693
6-oxo-6-(3-phenylprop-2-enoxy)hexanoic acid
CID 154188751
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
5-oxo-5-[(E)-3-phenylprop-2-enoxy]pentanoate
CID 2304663
[(E)-3-phenylprop-2-enyl] butanoate;[(E)-3-phenylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 174922543
1-O-[(E)-3-phenylprop-2-enyl] 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732417
(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524315
2-methylprop-2-enyl 7-(5-methylthiophen-2-yl)-4,7-dioxoheptanoate
CID 78862381
(2-nitrophenyl)methyl 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367926
dimethyl-[2-oxo-2-(3-phenylprop-2-enoxy)ethyl]azanium chloride
CID 143304619
methane;[(E)-3-phenylprop-2-enyl] acetate
CID 161124319

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55367907) is [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC/C=C/c2ccccc2)s1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is PCOUZGBETZFVTF-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18O3S/c1-14-9-11-17(22-14)16(19)10-12-18(20)21-13-5-8-15-6-3-2-4-7-15/h2-9,11H,10,12-13H2,1H3/b8-5+.
What are the key properties of [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 314.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55367907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).