diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate

C18H27N2O6S+ — CID 4074758

IUPACdiethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC[NH+]2CCOCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H26N2O6S/c1-4-25-17(22)14-12(3)15(18(23)26-5-2)27-16(14)19-13(21)6-7-20-8-10-24-11-9-20/h4-11H2,1-3H3,(H,19,21)/p+1
InChIKeyJBRXHPFGOBXNQI-UHFFFAOYSA-O
MW399.49 g/mol
LogP0.65
Rot. Bonds8

About diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate (PubChem CID 4074758) has the molecular formula C18H27N2O6S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
PubChem CID4074758
Molecular FormulaC18H27N2O6S+
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Namediethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)CC[NH+]2CCOCC2)c(C(=O)OCC)c1C
InChIInChI=1S/C18H26N2O6S/c1-4-25-17(22)14-12(3)15(18(23)26-5-2)27-16(14)19-13(21)6-7-20-8-10-24-11-9-20/h4-11H2,1-3H3,(H,19,21)/p+1
InChIKeyJBRXHPFGOBXNQI-UHFFFAOYSA-O
XLogP0.65
TPSA95.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 3343219
diethyl 3-methyl-5-(3-morpholin-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 1182906
ethyl 5,5-dimethyl-2-(3-morpholin-4-ium-4-ylpropanoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate
CID 4753981
diethyl 5-(dodecanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3349042
diethyl 5-(decanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3123953
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
4-O-ethyl 2-O-(2-methoxyethyl) 3-methyl-5-(pentanoylamino)thiophene-2,4-dicarboxylate
CID 28694173
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
ethyl 5-(dimethylcarbamoyl)-2-[[4-[[5-(dimethylcarbamoyl)-3-ethoxycarbonyl-4-methylthiophen-2-yl]amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 5143266
diethyl 5-[(2-cyanoacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5070990
diethyl 3-methyl-5-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 2682032
diethyl 5-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 16576373

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate (CID 4074758) is diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)CC[NH+]2CCOCC2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate?
The InChIKey is JBRXHPFGOBXNQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O6S/c1-4-25-17(22)14-12(3)15(18(23)26-5-2)27-16(14)19-13(21)6-7-20-8-10-24-11-9-20/h4-11H2,1-3H3,(H,19,21)/p+1.
What are the key properties of diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate has a molecular weight of 399.49 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 4074758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).