N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide

C18H21NO4S — CID 2665652

IUPACN-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-17(20)19-13-6-5-7-14(11-13)24-4/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyJJBCTXKSJBQZHK-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.62
Rot. Bonds7

About N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide

N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 2665652) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID2665652
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)Nc2cccc(SC)c2)cc(OC)c1OC
InChIInChI=1S/C18H21NO4S/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-17(20)19-13-6-5-7-14(11-13)24-4/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyJJBCTXKSJBQZHK-UHFFFAOYSA-N
XLogP3.62
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 2665652) is N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)Nc2cccc(SC)c2)cc(OC)c1OC.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is JJBCTXKSJBQZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-21-15-8-12(9-16(22-2)18(15)23-3)10-17(20)19-13-6-5-7-14(11-13)24-4/h5-9,11H,10H2,1-4H3,(H,19,20).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 347.44 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 2665652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).