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

C20H29N2O5S+ — CID 7858682

IUPAC4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O5S/c1-5-10-27-20(25)17-14(4)16(19(24)26-6-2)18(28-17)21-15(23)12-22-9-7-8-13(3)11-22/h5,13H,1,6-12H2,2-4H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyDICRCIZQCNEXPZ-CYBMUJFWSA-O
MW409.53 g/mol
LogP1.83
Rot. Bonds8

About 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

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 (PubChem CID 7858682) has the molecular formula C20H29N2O5S+ and a molecular weight of 409.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
PubChem CID7858682
Molecular FormulaC20H29N2O5S+
Molecular Weight409.53 g/mol
Exact Mass409.18
IUPAC Name4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
SMILESC=CCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@@H](C)C2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H28N2O5S/c1-5-10-27-20(25)17-14(4)16(19(24)26-6-2)18(28-17)21-15(23)12-22-9-7-8-13(3)11-22/h5,13H,1,6-12H2,2-4H3,(H,21,23)/p+1/t13-/m1/s1
InChIKeyDICRCIZQCNEXPZ-CYBMUJFWSA-O
XLogP1.83
TPSA86.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-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
4-O-ethyl 2-O-prop-2-enyl 5-(4-chlorobutanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 4849876
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 8014481
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
4-O-ethyl 2-O-prop-2-enyl 3-methyl-5-[[2-[(2S)-2-methylmorpholin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 30034814
4-O-ethyl 2-O-prop-2-enyl 5-[[2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 37468971

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)c1sc(NC(=O)C[NH+]2CCC[C@@H](C)C2)c(C(=O)OCC)c1C.
What is the InChIKey of 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?
The InChIKey is DICRCIZQCNEXPZ-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H28N2O5S/c1-5-10-27-20(25)17-14(4)16(19(24)26-6-2)18(28-17)21-15(23)12-22-9-7-8-13(3)11-22/h5,13H,1,6-12H2,2-4H3,(H,21,23)/p+1/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.53 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7858682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).