ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate

C20H25N2O4S2+ — CID 9445882

IUPACethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)sc(C(C)=O)c1C
InChIInChI=1S/C20H24N2O4S2/c1-4-26-20(25)17-12(2)18(13(3)23)28-19(17)21-16(24)11-22-9-5-7-14(22)15-8-6-10-27-15/h6,8,10,14H,4-5,7,9,11H2,1-3H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyIABXEJJIXMMQSZ-AWEZNQCLSA-O
MW421.56 g/mol
LogP2.86
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 9445882) has the molecular formula C20H25N2O4S2+ and a molecular weight of 421.56 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID9445882
Molecular FormulaC20H25N2O4S2+
Molecular Weight421.56 g/mol
Exact Mass421.13
IUPAC Nameethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)sc(C(C)=O)c1C
InChIInChI=1S/C20H24N2O4S2/c1-4-26-20(25)17-12(2)18(13(3)23)28-19(17)21-16(24)11-22-9-5-7-14(22)15-8-6-10-27-15/h6,8,10,14H,4-5,7,9,11H2,1-3H3,(H,21,24)/p+1/t14-/m0/s1
InChIKeyIABXEJJIXMMQSZ-AWEZNQCLSA-O
XLogP2.86
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate 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

ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445883
methyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9446810
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
N-(3-acetylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446358
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-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
N-(3-chloro-4-methylphenyl)-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446432
dimethyl 2-[[2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]benzene-1,4-dicarboxylate
CID 9446510
N-(3-fluoro-4-methylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446766
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 9445882) is ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@H]2c2cccs2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is IABXEJJIXMMQSZ-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H24N2O4S2/c1-4-26-20(25)17-12(2)18(13(3)23)28-19(17)21-16(24)11-22-9-5-7-14(22)15-8-6-10-27-15/h6,8,10,14H,4-5,7,9,11H2,1-3H3,(H,21,24)/p+1/t14-/m0/s1.
What are the key properties of ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 9445882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).