propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

C14H16N2O3S — CID 43069113

IUPACpropan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-10(2)19-14(18)11-3-5-12(6-4-11)16-13(17)9-20-8-7-15/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyKYZNZSFQAOBQKO-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.45
Rot. Bonds6

About propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (PubChem CID 43069113) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
PubChem CID43069113
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Namepropan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC(=O)CSCC#N)cc1
InChIInChI=1S/C14H16N2O3S/c1-10(2)19-14(18)11-3-5-12(6-4-11)16-13(17)9-20-8-7-15/h3-6,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyKYZNZSFQAOBQKO-UHFFFAOYSA-N
XLogP2.45
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
propan-2-yl 4-[[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732140
propan-2-yl 4-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]benzoate
CID 8604556
propan-2-yl 4-(cyanomethylsulfanylmethyl)benzoate
CID 82180859
N-(4-butan-2-ylphenyl)-2-(cyanomethylsulfanyl)acetamide
CID 43071670
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
propan-2-yl 4-[[2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetyl]amino]benzoate
CID 7795426
2-[4-[[2-(cyanomethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 43171904
2-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethoxy]acetic acid
CID 60662033
propan-2-yl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545508
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(cyanomethylsulfanyl)acetamide
CID 39909047

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (CID 43069113) is propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CSCC#N)cc1.
What is the InChIKey of propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is KYZNZSFQAOBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10(2)19-14(18)11-3-5-12(6-4-11)16-13(17)9-20-8-7-15/h3-6,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 292.36 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 43069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).