(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

C23H27NO4S — CID 5165023

IUPAC(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4S/c1-16-5-9-18(10-6-16)29-19-11-7-17(8-12-19)24-21(26)13-14-22(27)28-15-20(25)23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26)
InChIKeyTZRNMJWJBRHNIM-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.02
Rot. Bonds8

About (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate

(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (PubChem CID 5165023) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
PubChem CID5165023
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
SMILESCc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H27NO4S/c1-16-5-9-18(10-6-16)29-19-11-7-17(8-12-19)24-21(26)13-14-22(27)28-15-20(25)23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26)
InChIKeyTZRNMJWJBRHNIM-UHFFFAOYSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 4-[4-(2,6-dimethylphenoxy)anilino]-4-oxobutanoate
CID 4656960
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-5-(4-phenylsulfanylanilino)pentanoate
CID 3638806
[2-(3-nitrophenyl)-2-oxoethyl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 5239702
2-amino-N-[4-(4-methylphenyl)sulfanylphenyl]acetamide
CID 70625884
2-methoxyethyl 4-(4-methylanilino)-4-oxobutanoate
CID 17339062
ethyl 4-(4-methylsulfanylanilino)-4-oxobutanoate
CID 9179743
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4138289
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(4-methylanilino)-4-oxobutanoate
CID 17258289
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
[2-(4-bromophenyl)-2-oxoethyl] 4-oxo-4-(4-phenylsulfanylanilino)butanoate
CID 4226196
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate
CID 4083668
N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 22830955

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate (CID 5165023) is (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is Cc1ccc(Sc2ccc(NC(=O)CCC(=O)OCC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
The InChIKey is TZRNMJWJBRHNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16-5-9-18(10-6-16)29-19-11-7-17(8-12-19)24-21(26)13-14-22(27)28-15-20(25)23(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate?
(3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate has a molecular weight of 413.54 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 4-[4-(4-methylphenyl)sulfanylanilino]-4-oxobutanoate is sourced from PubChem (CID 5165023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).