methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate

C18H16N2O3S — CID 8967384

IUPACmethyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)13-6-8-16(9-7-13)20-17(21)12-24-11-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyDNLIWOIKKHHBBY-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.22
Rot. Bonds6

About methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate

methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate (PubChem CID 8967384) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
PubChem CID8967384
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSCc2ccccc2C#N)cc1
InChIInChI=1S/C18H16N2O3S/c1-23-18(22)13-6-8-16(9-7-13)20-17(21)12-24-11-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3,(H,20,21)
InChIKeyDNLIWOIKKHHBBY-UHFFFAOYSA-N
XLogP3.22
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyanophenyl)methylsulfanyl]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 8967517
N-(4-bromo-3-methylphenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967245
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8967856
2-[(2-cyanophenyl)methylsulfanyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 8967350
methyl 4-[(2-cyanophenyl)methylsulfanyl]butanoate
CID 82178721
methyl 4-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]benzoate
CID 4256520
2-[(2-cyanophenyl)methylsulfanyl]-N-[3-(diethylsulfamoyl)phenyl]acetamide
CID 8967401
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
methyl 4-[[2-(2-methoxyethylsulfanyl)acetyl]amino]benzoate
CID 43423614
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate (CID 8967384) is methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSCc2ccccc2C#N)cc1.
What is the InChIKey of methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate?
The InChIKey is DNLIWOIKKHHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-23-18(22)13-6-8-16(9-7-13)20-17(21)12-24-11-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-cyanophenyl)methylsulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 8967384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).