4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate

C13H18N2O4S2 — CID 103418425

IUPAC4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N2CCSCC2)sc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S2/c1-3-19-12(16)8-9(14)10(13(17)18-2)21-11(8)15-4-6-20-7-5-15/h3-7,14H2,1-2H3
InChIKeyXKVOQRKVJXVEOF-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.85
Rot. Bonds4

About 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate (PubChem CID 103418425) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
PubChem CID103418425
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1c(N2CCSCC2)sc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O4S2/c1-3-19-12(16)8-9(14)10(13(17)18-2)21-11(8)15-4-6-20-7-5-15/h3-7,14H2,1-2H3
InChIKeyXKVOQRKVJXVEOF-UHFFFAOYSA-N
XLogP1.85
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

ethyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418440
methyl 4-amino-5-carbamoyl-2-thiomorpholin-4-ylthiophene-3-carboxylate
CID 103418422
ethyl 4-amino-5-carbamoyl-2-(4-methylpiperidin-1-yl)thiophene-3-carboxylate
CID 103418841
dimethyl 3-amino-5-(2-methylthiomorpholin-4-yl)thiophene-2,4-dicarboxylate
CID 103507454
ethyl 5-acetyl-4-amino-2-(1,4-oxazepan-4-yl)thiophene-3-carboxylate
CID 103421769
methyl 3-amino-5-(azepan-1-yl)-4-carbamoylthiophene-2-carboxylate
CID 103419607
methyl 3-amino-4-carbamoyl-5-morpholin-4-ylthiophene-2-carboxylate
CID 103419080
ethyl 5-acetyl-4-amino-2-(3,4-dihydroxypyrrolidin-1-yl)thiophene-3-carboxylate
CID 106675035
dimethyl 3-amino-5-(3,3-dimethylpyrrolidin-1-yl)thiophene-2,4-dicarboxylate
CID 103505574
methyl 4-amino-5-carbamoyl-2-(4-methylpiperazin-1-yl)thiophene-3-carboxylate
CID 103419338
ethyl 4-amino-2-(azepan-1-yl)-5-cyanothiophene-3-carboxylate
CID 103419617
methyl 3-amino-4-propan-2-yloxy-5-(1,4-thiazepan-4-yl)thiophene-2-carboxylate
CID 103418052

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate (CID 103418425) is 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate is CCOC(=O)c1c(N2CCSCC2)sc(C(=O)OC)c1N.
What is the InChIKey of 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate?
The InChIKey is XKVOQRKVJXVEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-3-19-12(16)8-9(14)10(13(17)18-2)21-11(8)15-4-6-20-7-5-15/h3-7,14H2,1-2H3.
What are the key properties of 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate?
4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-methyl 3-amino-5-thiomorpholin-4-ylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 103418425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).