[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate

C27H25NO7S — CID 5189095

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCCC(=O)OCC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C27H25NO7S/c1-18-7-9-19(10-8-18)22(29)16-35-27(33)20-11-13-21(14-12-20)28-25(31)5-2-6-26(32)34-17-23(30)24-4-3-15-36-24/h3-4,7-15H,2,5-6,16-17H2,1H3,(H,28,31)
InChIKeySEQDZHLCTLVQEP-UHFFFAOYSA-N
MW507.56 g/mol
LogP4.63
Rot. Bonds12

About [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate

[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate (PubChem CID 5189095) has the molecular formula C27H25NO7S and a molecular weight of 507.56 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
PubChem CID5189095
Molecular FormulaC27H25NO7S
Molecular Weight507.56 g/mol
Exact Mass507.14
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCCC(=O)OCC(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C27H25NO7S/c1-18-7-9-19(10-8-18)22(29)16-35-27(33)20-11-13-21(14-12-20)28-25(31)5-2-6-26(32)34-17-23(30)24-4-3-15-36-24/h3-4,7-15H,2,5-6,16-17H2,1H3,(H,28,31)
InChIKeySEQDZHLCTLVQEP-UHFFFAOYSA-N
XLogP4.63
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate with MolForge

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 3158842
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
(2-oxo-2-thiophen-2-ylethyl) 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3577313
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
(1-oxo-1-phenylpropan-2-yl) 4-[[4-oxo-4-(2-oxo-2-thiophen-2-ylethoxy)butanoyl]amino]benzoate
CID 5104878
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 4-methylbenzoate
CID 7971864
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
phenacyl 4-[[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 5016828
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] 5-(4-fluoroanilino)-5-oxopentanoate
CID 3827304

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate (CID 5189095) is [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate is Cc1ccc(C(=O)COC(=O)c2ccc(NC(=O)CCCC(=O)OCC(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate?
The InChIKey is SEQDZHLCTLVQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7S/c1-18-7-9-19(10-8-18)22(29)16-35-27(33)20-11-13-21(14-12-20)28-25(31)5-2-6-26(32)34-17-23(30)24-4-3-15-36-24/h3-4,7-15H,2,5-6,16-17H2,1H3,(H,28,31).
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate?
[2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate has a molecular weight of 507.56 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 4-[[5-oxo-5-(2-oxo-2-thiophen-2-ylethoxy)pentanoyl]amino]benzoate is sourced from PubChem (CID 5189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).