[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C21H20ClN3O4S — CID 3543460

IUPAC[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-30-11-10-18(25-20(27)15-4-6-16(22)7-5-15)21(28)29-13-19(26)24-17-8-2-14(12-23)3-9-17/h2-9,18H,10-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyOFVCCSDPCSVBBN-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.25
Rot. Bonds9

About [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3543460) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID3543460
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C21H20ClN3O4S/c1-30-11-10-18(25-20(27)15-4-6-16(22)7-5-15)21(28)29-13-19(26)24-17-8-2-14(12-23)3-9-17/h2-9,18H,10-11,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyOFVCCSDPCSVBBN-UHFFFAOYSA-N
XLogP3.25
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939761
(2-amino-2-oxoethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7939780
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
(3-cyanophenyl)methyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906553
ethyl 4-[[2-[(2R)-2-benzamido-4-methylsulfanylbutanoyl]oxyacetyl]amino]benzoate
CID 51448629
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906627
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 98384594
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 2097452
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2535681

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 3543460) is [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is OFVCCSDPCSVBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c1-30-11-10-18(25-20(27)15-4-6-16(22)7-5-15)21(28)29-13-19(26)24-17-8-2-14(12-23)3-9-17/h2-9,18H,10-11,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
[2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 445.93 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanoanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3543460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).