diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate

C19H20O5S — CID 11824542

IUPACdiethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)15-12-11-14(25-15)16(20)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyUHNACFOCAWCZFJ-UHFFFAOYSA-N
MW360.43 g/mol
LogP3.36
Rot. Bonds7

About diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate

diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate (PubChem CID 11824542) has the molecular formula C19H20O5S and a molecular weight of 360.43 g/mol. Its IUPAC name is diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate
PubChem CID11824542
Molecular FormulaC19H20O5S
Molecular Weight360.43 g/mol
Exact Mass360.10
IUPAC Namediethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(C(=O)OCC)c1ccc(C(=O)c2ccccc2)s1
InChIInChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)15-12-11-14(25-15)16(20)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3
InChIKeyUHNACFOCAWCZFJ-UHFFFAOYSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
(5-benzoylthiophen-2-yl)-phenylmethanone;boranuide
CID 158491316
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
(2R)-2-(5-benzoylthiophen-2-yl)-4-[2-[2-[(2S)-2-(5-benzoylthiophen-2-yl)propanoyl]oxyacetyl]oxyethoxy]-2-methyl-4-oxobutanoic acid
CID 124914059
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl 2-benzylsulfanyl-2-methyl-4-oxo-4-phenylbutanoate
CID 90937137
(5-tert-butylthiophen-2-yl)-(3,5-dibromophenyl)methanone
CID 114023494
ethyl 2,2-dimethoxy-3-oxo-3-phenylpropanoate
CID 15048899
ethyl 2-amino-5-benzoyl-4-methylthiophene-3-carboxylate
CID 53364230
ethyl 2-(3-benzoylphenyl)-2-cyanopropanoate
CID 20532025

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate (CID 11824542) is diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate is CCOC(=O)C(C)(C(=O)OCC)c1ccc(C(=O)c2ccccc2)s1.
What is the InChIKey of diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate?
The InChIKey is UHNACFOCAWCZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5S/c1-4-23-17(21)19(3,18(22)24-5-2)15-12-11-14(25-15)16(20)13-9-7-6-8-10-13/h6-12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate?
diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate has a molecular weight of 360.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(5-benzoylthiophen-2-yl)-2-methylpropanedioate is sourced from PubChem (CID 11824542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).