ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

C17H25N2O5S+ — CID 2459240

IUPACethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@@H](O)C2)sc(C(C)=O)c1C
InChIInChI=1S/C17H24N2O5S/c1-4-24-17(23)14-10(2)15(11(3)20)25-16(14)18-13(22)9-19-7-5-6-12(21)8-19/h12,21H,4-9H2,1-3H3,(H,18,22)/p+1/t12-/m1/s1
InChIKeyVIZNFMFGITVDCB-GFCCVEGCSA-O
MW369.46 g/mol
LogP0.41
Rot. Bonds6

About ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2459240) has the molecular formula C17H25N2O5S+ and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2459240
Molecular FormulaC17H25N2O5S+
Molecular Weight369.46 g/mol
Exact Mass369.15
IUPAC Nameethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@@H](O)C2)sc(C(C)=O)c1C
InChIInChI=1S/C17H24N2O5S/c1-4-24-17(23)14-10(2)15(11(3)20)25-16(14)18-13(22)9-19-7-5-6-12(21)8-19/h12,21H,4-9H2,1-3H3,(H,18,22)/p+1/t12-/m1/s1
InChIKeyVIZNFMFGITVDCB-GFCCVEGCSA-O
XLogP0.41
TPSA97.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2118603
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 7858682
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[[2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 11940294
ethyl 5-acetyl-4-methyl-2-[[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 9445882
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-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 2459240) is ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2CCC[C@@H](O)C2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VIZNFMFGITVDCB-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H24N2O5S/c1-4-24-17(23)14-10(2)15(11(3)20)25-16(14)18-13(22)9-19-7-5-6-12(21)8-19/h12,21H,4-9H2,1-3H3,(H,18,22)/p+1/t12-/m1/s1.
What are the key properties of ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[(3R)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2459240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).