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

C19H29N2O4S+ — CID 8904734

IUPACethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)sc(C(C)=O)c1C
InChIInChI=1S/C19H28N2O4S/c1-6-25-19(24)16-13(4)17(14(5)22)26-18(16)20-15(23)10-21-8-11(2)7-12(3)9-21/h11-12H,6-10H2,1-5H3,(H,20,23)/p+1/t11-,12-/m1/s1
InChIKeyPKENXUZAMZLCDL-VXGBXAGGSA-O
MW381.52 g/mol
LogP1.94
Rot. Bonds6

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

ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 8904734) has the molecular formula C19H29N2O4S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID8904734
Molecular FormulaC19H29N2O4S+
Molecular Weight381.52 g/mol
Exact Mass381.18
IUPAC Nameethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)sc(C(C)=O)c1C
InChIInChI=1S/C19H28N2O4S/c1-6-25-19(24)16-13(4)17(14(5)22)26-18(16)20-15(23)10-21-8-11(2)7-12(3)9-21/h11-12H,6-10H2,1-5H3,(H,20,23)/p+1/t11-,12-/m1/s1
InChIKeyPKENXUZAMZLCDL-VXGBXAGGSA-O
XLogP1.94
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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)-3-hydroxypiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 2459240
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
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-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907
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-[(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
diethyl 5-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 22197987
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 5-acetyl-2-[(2-cyclopentylsulfanylacetyl)amino]-4-methylthiophene-3-carboxylate
CID 7395651
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-cyclooctylazanium
CID 9265081
ethyl 5-acetyl-2-(cyclohexanecarbonylamino)-4-methylthiophene-3-carboxylate
CID 706257

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 8904734) is ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C[NH+]2C[C@H](C)C[C@@H](C)C2)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is PKENXUZAMZLCDL-VXGBXAGGSA-O. The full InChI is InChI=1S/C19H28N2O4S/c1-6-25-19(24)16-13(4)17(14(5)22)26-18(16)20-15(23)10-21-8-11(2)7-12(3)9-21/h11-12H,6-10H2,1-5H3,(H,20,23)/p+1/t11-,12-/m1/s1.
What are the key properties of ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 8904734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).