N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide

C19H18N2O4S — CID 8010136

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
SMILESCCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C19H18N2O4S/c1-2-24-17-11-14(12-22)7-8-16(17)25-13-19(23)21-15-5-3-4-6-18(15)26-10-9-20/h3-8,11-12H,2,10,13H2,1H3,(H,21,23)
InChIKeyBVZSQWPJFKMCRE-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.53
Rot. Bonds9

About N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide (PubChem CID 8010136) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
PubChem CID8010136
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
SMILESCCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1SCC#N
InChIInChI=1S/C19H18N2O4S/c1-2-24-17-11-14(12-22)7-8-16(17)25-13-19(23)21-15-5-3-4-6-18(15)26-10-9-20/h3-8,11-12H,2,10,13H2,1H3,(H,21,23)
InChIKeyBVZSQWPJFKMCRE-UHFFFAOYSA-N
XLogP3.53
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-4-formylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7820624
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
N-(2,3-dimethylphenyl)-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 978026
2-(2-acetylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7859296
N-(2-ethoxy-5-formylphenyl)-2-(2-methoxyphenoxy)acetamide
CID 82156183
N-[2,6-di(propan-2-yl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide
CID 8009706
2-(2-ethoxy-4-formylphenoxy)-N-ethylacetamide
CID 2110936
2-cyano-N-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126018805
2-(2-ethoxy-4-formylphenoxy)-N-(2-fluoro-5-methylphenyl)acetamide
CID 6457252
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 7753577
2-(4-chloro-3-methylphenoxy)-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 2594661
2-(2-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 8010337

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide (CID 8010136) is N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide is CCOc1cc(C=O)ccc1OCC(=O)Nc1ccccc1SCC#N.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
The InChIKey is BVZSQWPJFKMCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-2-24-17-11-14(12-22)7-8-16(17)25-13-19(23)21-15-5-3-4-6-18(15)26-10-9-20/h3-8,11-12H,2,10,13H2,1H3,(H,21,23).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide has a molecular weight of 370.43 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-ethoxy-4-formylphenoxy)acetamide is sourced from PubChem (CID 8010136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).