[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

C24H19N3O4S — CID 2400177

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C24H19N3O4S/c25-15-14-22(28)26-18-12-10-17(11-13-18)24(30)31-16-23(29)27-20-8-4-5-9-21(20)32-19-6-2-1-3-7-19/h1-13H,14,16H2,(H,26,28)(H,27,29)
InChIKeyBKZKGGRNJUJESN-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.49
Rot. Bonds8

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2400177) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2400177
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESN#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1
InChIInChI=1S/C24H19N3O4S/c25-15-14-22(28)26-18-12-10-17(11-13-18)24(30)31-16-23(29)27-20-8-4-5-9-21(20)32-19-6-2-1-3-7-19/h1-13H,14,16H2,(H,26,28)(H,27,29)
InChIKeyBKZKGGRNJUJESN-UHFFFAOYSA-N
XLogP4.49
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(N-cyclohexylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654095
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2359389
[2-Oxo-2-(2-phenylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2479978
[2-[4-(Diethylsulfamoyl)anilino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 3919155
[2-(4-Acetylanilino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 4241691
Ethyl 4-[({[2-oxo-2-(2-oxo-2-phenylethoxy)ethyl]sulfanyl}acetyl)amino]benzoate
CID 4527633
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 4671706
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-acetamidobenzoate
CID 4828912
Ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate
CID 16011044
[2-[(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 16526671
[2-(3,5-Dimethylanilino)-2-oxo-1-phenylethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 24978929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2400177) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is BKZKGGRNJUJESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c25-15-14-22(28)26-18-12-10-17(11-13-18)24(30)31-16-23(29)27-20-8-4-5-9-21(20)32-19-6-2-1-3-7-19/h1-13H,14,16H2,(H,26,28)(H,27,29).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 445.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2400177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).