methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate

C12H17NO5S2 — CID 47165118

IUPACmethyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(C)OCC1C
InChIInChI=1S/C12H17NO5S2/c1-8-7-18-9(2)6-13(8)20(15,16)10-4-5-19-11(10)12(14)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyDYCWJBQDVMYFOO-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.33
Rot. Bonds3

About methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate

methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate (PubChem CID 47165118) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
PubChem CID47165118
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Namemethyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N1CC(C)OCC1C
InChIInChI=1S/C12H17NO5S2/c1-8-7-18-9(2)6-13(8)20(15,16)10-4-5-19-11(10)12(14)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyDYCWJBQDVMYFOO-UHFFFAOYSA-N
XLogP1.33
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate (CID 47165118) is methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N1CC(C)OCC1C.
What is the InChIKey of methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
The InChIKey is DYCWJBQDVMYFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-8-7-18-9(2)6-13(8)20(15,16)10-4-5-19-11(10)12(14)17-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate?
methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylmorpholin-4-yl)sulfonylthiophene-2-carboxylate is sourced from PubChem (CID 47165118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).