methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

C12H12N2O3S — CID 43431236

IUPACmethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCC#N
InChIInChI=1S/C12H12N2O3S/c1-17-12(16)9-4-2-3-5-10(9)14-11(15)8-18-7-6-13/h2-5H,7-8H2,1H3,(H,14,15)
InChIKeyASZNFTHPMWWISH-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.67
Rot. Bonds5

About methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate

methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (PubChem CID 43431236) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
PubChem CID43431236
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSCC#N
InChIInChI=1S/C12H12N2O3S/c1-17-12(16)9-4-2-3-5-10(9)14-11(15)8-18-7-6-13/h2-5H,7-8H2,1H3,(H,14,15)
InChIKeyASZNFTHPMWWISH-UHFFFAOYSA-N
XLogP1.67
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.67
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

methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]benzoate
CID 875754
methyl 2-[[2-(furan-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 112780982
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]benzoate
CID 2554185
methyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzoate
CID 935456
methyl 2-[[2-(3-cyanoindol-1-yl)acetyl]amino]benzoate
CID 46858720
methyl 2-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]benzoate
CID 3469007
[2-(2-methoxycarbonylanilino)-2-oxoethyl]-triphenylphosphanium chloride
CID 88693193
methyl 2-[[4-(cyanomethyl)benzoyl]amino]benzoate
CID 82179452
methyl 2-[(2-piperidin-4-ylsulfanylacetyl)amino]benzoate
CID 114626637
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate (CID 43431236) is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSCC#N.
What is the InChIKey of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
The InChIKey is ASZNFTHPMWWISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-17-12(16)9-4-2-3-5-10(9)14-11(15)8-18-7-6-13/h2-5H,7-8H2,1H3,(H,14,15).
What are the key properties of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate?
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate has a molecular weight of 264.31 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 43431236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).