2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide

C20H22BrNO3S — CID 24544679

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO3S/c1-13(15-4-7-18(21)8-5-15)22-20(24)12-26-11-17-10-16(14(2)23)6-9-19(17)25-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyXJCMTMFROFCRJQ-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.77
Rot. Bonds8

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide (PubChem CID 24544679) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide
PubChem CID24544679
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide
SMILESCOc1ccc(C(C)=O)cc1CSCC(=O)NC(C)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO3S/c1-13(15-4-7-18(21)8-5-15)22-20(24)12-26-11-17-10-16(14(2)23)6-9-19(17)25-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyXJCMTMFROFCRJQ-UHFFFAOYSA-N
XLogP4.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]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-[1-(4-bromophenyl)ethylamino]-2-oxoethyl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 55327209
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 28560333
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
ethyl 2-[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]sulfanylacetate
CID 8604527
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
N-[1-(4-bromophenyl)ethyl]-3,4-dimethoxybenzamide
CID 43874047
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
2-[(4-bromophenyl)methylsulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 28634214
N-(4-bromophenyl)-2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]acetamide
CID 8965927
3-bromo-N-[1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 60661014

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide (CID 24544679) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide is COc1ccc(C(C)=O)cc1CSCC(=O)NC(C)c1ccc(Br)cc1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide?
The InChIKey is XJCMTMFROFCRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-13(15-4-7-18(21)8-5-15)22-20(24)12-26-11-17-10-16(14(2)23)6-9-19(17)25-3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide?
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide has a molecular weight of 436.37 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-[1-(4-bromophenyl)ethyl]acetamide is sourced from PubChem (CID 24544679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).