[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

C17H17NO4S — CID 3158561

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1C
InChIInChI=1S/C17H17NO4S/c1-11-5-6-13(8-12(11)2)14(19)10-22-16(20)9-18-17(21)15-4-3-7-23-15/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyXKPJHYWPVHJXMO-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.52
Rot. Bonds6

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (PubChem CID 3158561) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
PubChem CID3158561
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
SMILESCc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1C
InChIInChI=1S/C17H17NO4S/c1-11-5-6-13(8-12(11)2)14(19)10-22-16(20)9-18-17(21)15-4-3-7-23-15/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyXKPJHYWPVHJXMO-UHFFFAOYSA-N
XLogP2.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate (CID 3158561) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is Cc1ccc(C(=O)COC(=O)CNC(=O)c2cccs2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is XKPJHYWPVHJXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-11-5-6-13(8-12(11)2)14(19)10-22-16(20)9-18-17(21)15-4-3-7-23-15/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 331.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 3158561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).