2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

C18H18N2O3S — CID 8964683

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-22-15-6-7-16(17(9-15)23-2)20-18(21)12-24-11-14-5-3-4-13(8-14)10-19/h3-9H,11-12H2,1-2H3,(H,20,21)
InChIKeyMXQISNWJVUNMCS-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.45
Rot. Bonds7

About 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide

2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 8964683) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID8964683
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCc2cccc(C#N)c2)c(OC)c1
InChIInChI=1S/C18H18N2O3S/c1-22-15-6-7-16(17(9-15)23-2)20-18(21)12-24-11-14-5-3-4-13(8-14)10-19/h3-9H,11-12H2,1-2H3,(H,20,21)
InChIKeyMXQISNWJVUNMCS-UHFFFAOYSA-N
XLogP3.45
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-cyanophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8964627
2-(N-acetyl-3-cyanoanilino)-N-(2,4-dimethoxyphenyl)acetamide
CID 113180958
3-(N-acetyl-3-cyanoanilino)-N-(2,4-dimethoxyphenyl)propanamide
CID 113134960
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
methyl 3-[[2-(3-cyanoanilino)-2-oxoethyl]sulfanylmethyl]benzoate
CID 40679915
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3-methoxyphenyl)methylsulfanyl]acetamide
CID 49153749
N-(3-cyanophenyl)-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108955950
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269
2-[(4-cyanophenyl)methyl-[(3-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 55986354
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
N-[4-[(2S)-butan-2-yl]phenyl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8929103
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide (CID 8964683) is 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CSCc2cccc(C#N)c2)c(OC)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is MXQISNWJVUNMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-22-15-6-7-16(17(9-15)23-2)20-18(21)12-24-11-14-5-3-4-13(8-14)10-19/h3-9H,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide?
2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 342.42 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 8964683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).