2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide

C20H25NO4S — CID 94043023

IUPAC2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccc(C)cc2)c(OC)c1OC
InChIInChI=1S/C20H25NO4S/c1-14-5-7-15(8-6-14)12-26-13-18(22)21-11-16-9-10-17(23-2)20(25-4)19(16)24-3/h5-10H,11-13H2,1-4H3,(H,21,22)
InChIKeyFEYQZZREWAEUQO-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.57
Rot. Bonds9

About 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide

2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (PubChem CID 94043023) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
PubChem CID94043023
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccc(C)cc2)c(OC)c1OC
InChIInChI=1S/C20H25NO4S/c1-14-5-7-15(8-6-14)12-26-13-18(22)21-11-16-9-10-17(23-2)20(25-4)19(16)24-3/h5-10H,11-13H2,1-4H3,(H,21,22)
InChIKeyFEYQZZREWAEUQO-UHFFFAOYSA-N
XLogP3.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (CID 94043023) is 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSCc2ccc(C)cc2)c(OC)c1OC.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The InChIKey is FEYQZZREWAEUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-14-5-7-15(8-6-14)12-26-13-18(22)21-11-16-9-10-17(23-2)20(25-4)19(16)24-3/h5-10H,11-13H2,1-4H3,(H,21,22).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide has a molecular weight of 375.49 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 94043023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).