[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate

C18H16N4O4S — CID 22829667

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C18H16N4O4S/c19-8-9-27-15-7-2-1-6-14(15)22-16(23)11-26-17(24)12-4-3-5-13(10-12)21-18(20)25/h1-7,10H,9,11H2,(H,22,23)(H3,20,21,25)
InChIKeyYIBSSFYFIUTTHJ-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.59
Rot. Bonds7

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate (PubChem CID 22829667) has the molecular formula C18H16N4O4S and a molecular weight of 384.42 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
PubChem CID22829667
Molecular FormulaC18H16N4O4S
Molecular Weight384.42 g/mol
Exact Mass384.09
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1cccc(NC(N)=O)c1
InChIInChI=1S/C18H16N4O4S/c19-8-9-27-15-7-2-1-6-14(15)22-16(23)11-26-17(24)12-4-3-5-13(10-12)21-18(20)25/h1-7,10H,9,11H2,(H,22,23)(H3,20,21,25)
InChIKeyYIBSSFYFIUTTHJ-UHFFFAOYSA-N
XLogP2.59
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
CID 7725739
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728238
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 42984399
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 22830608
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732
methyl 4-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 7965502
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7704149

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate (CID 22829667) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate is N#CCSc1ccccc1NC(=O)COC(=O)c1cccc(NC(N)=O)c1.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate?
The InChIKey is YIBSSFYFIUTTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S/c19-8-9-27-15-7-2-1-6-14(15)22-16(23)11-26-17(24)12-4-3-5-13(10-12)21-18(20)25/h1-7,10H,9,11H2,(H,22,23)(H3,20,21,25).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate has a molecular weight of 384.42 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 22829667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).