[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium

C20H24BrN2O4S+ — CID 2698685

IUPAC[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(Br)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H23BrN2O4S/c1-5-27-20(26)17-12(2)18(13(3)24)28-19(17)22-16(25)11-23(4)10-14-6-8-15(21)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,22,25)/p+1
InChIKeyZPXAWLMNUWTQKY-UHFFFAOYSA-O
MW468.39 g/mol
LogP2.85
Rot. Bonds8

About [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium

[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium (PubChem CID 2698685) has the molecular formula C20H24BrN2O4S+ and a molecular weight of 468.39 g/mol. Its IUPAC name is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
PubChem CID2698685
Molecular FormulaC20H24BrN2O4S+
Molecular Weight468.39 g/mol
Exact Mass467.06
IUPAC Name[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
SMILESCCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(Br)cc2)sc(C(C)=O)c1C
InChIInChI=1S/C20H23BrN2O4S/c1-5-27-20(26)17-12(2)18(13(3)24)28-19(17)22-16(25)11-23(4)10-14-6-8-15(21)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,22,25)/p+1
InChIKeyZPXAWLMNUWTQKY-UHFFFAOYSA-O
XLogP2.85
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium 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-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 9054716
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-2-[[2-(4-ethylpyridin-1-ium-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8857116
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
ethyl 5-acetyl-2-[(5-bromothiophene-2-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 2971519
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
(2,3-dichlorophenyl)methyl-[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2657293
ethyl 5-acetyl-2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 15988900
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1115298

Frequently Asked Questions

What is the IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium?
The IUPAC name of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium (CID 2698685) is [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium is CCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(Br)cc2)sc(C(C)=O)c1C.
What is the InChIKey of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium?
The InChIKey is ZPXAWLMNUWTQKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23BrN2O4S/c1-5-27-20(26)17-12(2)18(13(3)24)28-19(17)22-16(25)11-23(4)10-14-6-8-15(21)9-7-14/h6-9H,5,10-11H2,1-4H3,(H,22,25)/p+1.
What are the key properties of [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium?
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium has a molecular weight of 468.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium is sourced from PubChem (CID 2698685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).