[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

C27H27NO5S — CID 4083668

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(Sc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H27NO5S/c1-18-4-12-23(13-5-18)34-24-14-8-21(9-15-24)28-25(29)16-17-26(30)33-19(2)27(31)20-6-10-22(32-3)11-7-20/h4-15,19H,16-17H2,1-3H3,(H,28,29)
InChIKeyUKTRGORIQKHRBF-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.69
Rot. Bonds10

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (PubChem CID 4083668) has the molecular formula C27H27NO5S and a molecular weight of 477.58 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
PubChem CID4083668
Molecular FormulaC27H27NO5S
Molecular Weight477.58 g/mol
Exact Mass477.16
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(Sc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C27H27NO5S/c1-18-4-12-23(13-5-18)34-24-14-8-21(9-15-24)28-25(29)16-17-26(30)33-19(2)27(31)20-6-10-22(32-3)11-7-20/h4-15,19H,16-17H2,1-3H3,(H,28,29)
InChIKeyUKTRGORIQKHRBF-UHFFFAOYSA-N
XLogP5.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 98105832
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
3-acetamido-N-[4-(4-methoxyphenyl)sulfanylphenyl]propanamide
CID 167892845
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 40747138
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312601
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 7147004
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 42897870
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (CID 4083668) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is COc1ccc(C(=O)C(C)OC(=O)CCC(=O)Nc2ccc(Sc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The InChIKey is UKTRGORIQKHRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5S/c1-18-4-12-23(13-5-18)34-24-14-8-21(9-15-24)28-25(29)16-17-26(30)33-19(2)27(31)20-6-10-22(32-3)11-7-20/h4-15,19H,16-17H2,1-3H3,(H,28,29).
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate has a molecular weight of 477.58 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 4083668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).