(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate

C18H18O4S — CID 55367802

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)c2ccccc2)s1
InChIInChI=1S/C18H18O4S/c1-12-8-10-16(23-12)15(19)9-11-17(20)22-13(2)18(21)14-6-4-3-5-7-14/h3-8,10,13H,9,11H2,1-2H3
InChIKeyFSYYIIUSPRYUFI-UHFFFAOYSA-N
MW330.40 g/mol
LogP3.83
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate

(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate (PubChem CID 55367802) has the molecular formula C18H18O4S and a molecular weight of 330.40 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
PubChem CID55367802
Molecular FormulaC18H18O4S
Molecular Weight330.40 g/mol
Exact Mass330.09
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OC(C)C(=O)c2ccccc2)s1
InChIInChI=1S/C18H18O4S/c1-12-8-10-16(23-12)15(19)9-11-17(20)22-13(2)18(21)14-6-4-3-5-7-14/h3-8,10,13H,9,11H2,1-2H3
InChIKeyFSYYIIUSPRYUFI-UHFFFAOYSA-N
XLogP3.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524439
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524490
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367799
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523958
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7524425
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811429
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523750
(1-oxo-1-phenylpropan-2-yl) 2-bromoacetate
CID 121218288
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 42918457
[(E)-3-phenylprop-2-enyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55367907

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate (CID 55367802) is (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OC(C)C(=O)c2ccccc2)s1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
The InChIKey is FSYYIIUSPRYUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12-8-10-16(23-12)15(19)9-11-17(20)22-13(2)18(21)14-6-4-3-5-7-14/h3-8,10,13H,9,11H2,1-2H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate?
(1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate has a molecular weight of 330.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-(5-methylthiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 55367802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).