[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H25NO5S — CID 9457911

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c(C)s1
InChIInChI=1S/C22H25NO5S/c1-13(2)22(27)23-17-7-5-16(6-8-17)20(25)12-28-21(26)10-9-19(24)18-11-14(3)29-15(18)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,27)
InChIKeyGQKQMQAOZZRWSI-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.35
Rot. Bonds9

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 9457911) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID9457911
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c(C)s1
InChIInChI=1S/C22H25NO5S/c1-13(2)22(27)23-17-7-5-16(6-8-17)20(25)12-28-21(26)10-9-19(24)18-11-14(3)29-15(18)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,27)
InChIKeyGQKQMQAOZZRWSI-UHFFFAOYSA-N
XLogP4.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 9457373
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 40747705
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457909
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399935
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 9485168
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731450

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 9457911) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)C(C)C)cc2)c(C)s1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is GQKQMQAOZZRWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-13(2)22(27)23-17-7-5-16(6-8-17)20(25)12-28-21(26)10-9-19(24)18-11-14(3)29-15(18)4/h5-8,11,13H,9-10,12H2,1-4H3,(H,23,27).
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 415.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 9457911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).