[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate

C23H19NO4S — CID 7865594

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c1-29-18-11-7-10-17(14-18)24-21(25)15-28-23(27)20-13-6-5-12-19(20)22(26)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,24,25)
InChIKeyHTVZEBGORIDEIO-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.43
Rot. Bonds7

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 7865594) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID7865594
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1
InChIInChI=1S/C23H19NO4S/c1-29-18-11-7-10-17(14-18)24-21(25)15-28-23(27)20-13-6-5-12-19(20)22(26)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,24,25)
InChIKeyHTVZEBGORIDEIO-UHFFFAOYSA-N
XLogP4.43
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778
[2-(3-ethylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7764296
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 7653570
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 16529575
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 7645186
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 7865594) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate is CSc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is HTVZEBGORIDEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-29-18-11-7-10-17(14-18)24-21(25)15-28-23(27)20-13-6-5-12-19(20)22(26)16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 405.48 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 7865594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).