2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide

C13H16N2O3S — CID 43069150

IUPAC2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSCC#N)cc1OC
InChIInChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(8-12(11)17-2)15-13(16)9-19-7-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyQYMKEFUXPIGASQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.29
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide

2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 43069150) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID43069150
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSCC#N)cc1OC
InChIInChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(8-12(11)17-2)15-13(16)9-19-7-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyQYMKEFUXPIGASQ-UHFFFAOYSA-N
XLogP2.29
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.29
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

N-(4-ethoxy-3-methoxyphenyl)-3-oxobutanamide
CID 18072376
2-amino-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 43708125
2-(cyanomethylsulfanyl)-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 43069042
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 9102555
N-(3,4-diethoxyphenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8966690
2-(4-bromophenyl)sulfanyl-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 9102401
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 7731832
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
1-N,4-N-bis(4-ethoxy-3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 24645019
N-(4-ethoxy-3-methoxyphenyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 8531081
2-amino-N-(3-ethoxy-4-methoxyphenyl)acetamide
CID 43712593
ethyl 3-[[2-(cyanomethylsulfanyl)acetyl]amino]benzoate
CID 39945920

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide (CID 43069150) is 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSCC#N)cc1OC.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is QYMKEFUXPIGASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-3-18-11-5-4-10(8-12(11)17-2)15-13(16)9-19-7-6-14/h4-5,8H,3,7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide?
2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 280.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 43069150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).