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

C23H27NO5S — CID 18282884

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)s1
InChIInChI=1S/C23H27NO5S/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)10-9-20(25)19-12-15(3)30-16(19)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,27)
InChIKeyBPFXTESAHZNCGK-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.74
Rot. Bonds10

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

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 18282884) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID18282884
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)s1
InChIInChI=1S/C23H27NO5S/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)10-9-20(25)19-12-15(3)30-16(19)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,27)
InChIKeyBPFXTESAHZNCGK-UHFFFAOYSA-N
XLogP4.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9457911
N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
CID 33031537
ethyl 4-[[2-[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7400180
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306427
[2-(4-bromophenyl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790856
[2-(4-cyanoanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7790854
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239408
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983066
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18229917
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871049

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 18282884) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)c(C)s1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is BPFXTESAHZNCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-14(2)11-22(27)24-18-7-5-17(6-8-18)21(26)13-29-23(28)10-9-20(25)19-12-15(3)30-16(19)4/h5-8,12,14H,9-11,13H2,1-4H3,(H,24,27).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 429.54 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 18282884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).