diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

C19H29N2O5S+ — CID 2682032

IUPACdiethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H28N2O5S/c1-5-25-18(23)15-13(4)16(19(24)26-6-2)27-17(15)20-14(22)11-21-9-7-8-12(3)10-21/h12H,5-11H2,1-4H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyONTUIMJYSOQYDU-LBPRGKRZSA-O
MW397.52 g/mol
LogP1.66
Rot. Bonds7

About diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 2682032) has the molecular formula C19H29N2O5S+ and a molecular weight of 397.52 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID2682032
Molecular FormulaC19H29N2O5S+
Molecular Weight397.52 g/mol
Exact Mass397.18
IUPAC Namediethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C19H28N2O5S/c1-5-25-18(23)15-13(4)16(19(24)26-6-2)27-17(15)20-14(22)11-21-9-7-8-12(3)10-21/h12H,5-11H2,1-4H3,(H,20,22)/p+1/t12-/m0/s1
InChIKeyONTUIMJYSOQYDU-LBPRGKRZSA-O
XLogP1.66
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate with MolForge

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Related Compounds

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 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
ethyl 5-acetyl-2-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8904734
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 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 8895671
ethyl 2-[[2-(3-methylpiperidin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5012314
ethyl 5-(dimethylcarbamoyl)-2-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 8898907
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(propanoylamino)thiophene-2,4-dicarboxylate
CID 28694170
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903276
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 8903274

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate (CID 2682032) is diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@H](C)C2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is ONTUIMJYSOQYDU-LBPRGKRZSA-O. The full InChI is InChI=1S/C19H28N2O5S/c1-5-25-18(23)15-13(4)16(19(24)26-6-2)27-17(15)20-14(22)11-21-9-7-8-12(3)10-21/h12H,5-11H2,1-4H3,(H,20,22)/p+1/t12-/m0/s1.
What are the key properties of diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 397.52 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2682032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).