dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate

C13H19N2O5S+ — CID 2393624

IUPACdimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1C[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-18-12(16)9-8(7-15-3-5-20-6-4-15)10(13(17)19-2)21-11(9)14/h3-7,14H2,1-2H3/p+1
InChIKeyVELDRMMMUHREEL-UHFFFAOYSA-O
MW315.37 g/mol
LogP-0.68
Rot. Bonds4

About dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate

dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate (PubChem CID 2393624) has the molecular formula C13H19N2O5S+ and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
PubChem CID2393624
Molecular FormulaC13H19N2O5S+
Molecular Weight315.37 g/mol
Exact Mass315.10
IUPAC Namedimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(N)c(C(=O)OC)c1C[NH+]1CCOCC1
InChIInChI=1S/C13H18N2O5S/c1-18-12(16)9-8(7-15-3-5-20-6-4-15)10(13(17)19-2)21-11(9)14/h3-7,14H2,1-2H3/p+1
InChIKeyVELDRMMMUHREEL-UHFFFAOYSA-O
XLogP-0.68
TPSA92.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(azepan-1-ium-1-ylmethyl)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8895766
dimethyl 5-amino-3-[(4-methyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]thiophene-2,4-dicarboxylate
CID 46435930
dimethyl 3-methyl-5-(3-morpholin-4-ium-4-ylpropanoylamino)thiophene-2,4-dicarboxylate
CID 3343219
dimethyl 5-amino-3-[(5-bromofuran-2-carbonyl)oxymethyl]thiophene-2,4-dicarboxylate
CID 18777113
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752
ethyl 2-amino-4-[[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 8929818
dimethyl 5-amino-3-[[2-(4-methoxyphenoxy)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7846626
dimethyl 5-amino-3-[[2-(4-methoxyphenyl)acetyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 8011413
methyl 3-amino-4-(methylcarbamoyl)-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419039
methyl 5-(morpholin-4-ium-4-ylmethyl)furan-2-carboxylate
CID 5077998
dimethyl 5-amino-3-[[(2S)-2-(furan-2-carbonylamino)-3-methylbutanoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 51581817

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate (CID 2393624) is dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate is COC(=O)c1sc(N)c(C(=O)OC)c1C[NH+]1CCOCC1.
What is the InChIKey of dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate?
The InChIKey is VELDRMMMUHREEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2O5S/c1-18-12(16)9-8(7-15-3-5-20-6-4-15)10(13(17)19-2)21-11(9)14/h3-7,14H2,1-2H3/p+1.
What are the key properties of dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate?
dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-(morpholin-4-ium-4-ylmethyl)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2393624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).