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

C19H23NO4S — CID 94049662

IUPAC2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H23NO4S/c1-22-16-10-9-15(18(23-2)19(16)24-3)11-20-17(21)13-25-12-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyYNAQRCHFVJILEB-UHFFFAOYSA-N
MW361.46 g/mol
LogP3.26
Rot. Bonds9

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

2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (PubChem CID 94049662) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
PubChem CID94049662
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSCc2ccccc2)c(OC)c1OC
InChIInChI=1S/C19H23NO4S/c1-22-16-10-9-15(18(23-2)19(16)24-3)11-20-17(21)13-25-12-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyYNAQRCHFVJILEB-UHFFFAOYSA-N
XLogP3.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94043023
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
N-[(2-methoxyphenyl)methyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 775085
N-benzyl-3-[(2,3,4-trimethoxyphenyl)methylamino]propanamide
CID 51129427
oxalic acid;1-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 17052977
2-[(2,3,4-trimethoxyphenyl)methylsulfanyl]acetic acid
CID 24754535
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
2-[(4-methoxyphenyl)methylsulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 53279657
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447
2-(2-methylphenoxy)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 94043014

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide (CID 94049662) is 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSCc2ccccc2)c(OC)c1OC.
What is the InChIKey of 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
The InChIKey is YNAQRCHFVJILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-22-16-10-9-15(18(23-2)19(16)24-3)11-20-17(21)13-25-12-14-7-5-4-6-8-14/h4-10H,11-13H2,1-3H3,(H,20,21).
What are the key properties of 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide?
2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide has a molecular weight of 361.46 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 94049662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).