methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate

C18H18O4S — CID 138963398

IUPACmethyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1sccc1C
InChIInChI=1S/C18H18O4S/c1-12-8-9-23-17(12)16(20)11-14(18(21)22-2)10-15(19)13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3
InChIKeySLCWMVABIWMPOJ-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.69
Rot. Bonds7

About methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate

methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate (PubChem CID 138963398) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate
PubChem CID138963398
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Namemethyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccccc1)CC(=O)c1sccc1C
InChIInChI=1S/C18H18O4S/c1-12-8-9-23-17(12)16(20)11-14(18(21)22-2)10-15(19)13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3
InChIKeySLCWMVABIWMPOJ-UHFFFAOYSA-N
XLogP3.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-phenacylthiophene-2-carboxamide
CID 64991702
3-amino-1-(3-methylthiophen-2-yl)hexan-1-one
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methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
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methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
(1-oxo-1-phenylpropan-2-yl) 3-methylthiophene-2-carboxylate
CID 55318694
3-methyl-N-phenylmethoxythiophene-2-carboxamide
CID 30796107
methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
CID 103492454
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 8863407
(3-methoxycarbonylphenyl)methyl 3-methylthiophene-2-carboxylate
CID 78762185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate (CID 138963398) is methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate is COC(=O)C(CC(=O)c1ccccc1)CC(=O)c1sccc1C.
What is the InChIKey of methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate?
The InChIKey is SLCWMVABIWMPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S/c1-12-8-9-23-17(12)16(20)11-14(18(21)22-2)10-15(19)13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3.
What are the key properties of methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate?
methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate has a molecular weight of 330.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylthiophen-2-yl)-2-oxoethyl]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 138963398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).