5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid

C12H17NO5S2 — CID 43612947

IUPAC5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
SMILESCCC1COCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1
InChIInChI=1S/C12H17NO5S2/c1-3-9-7-18-5-4-13(9)20(16,17)10-6-8(2)11(19-10)12(14)15/h6,9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyXDBIUFNYIVDFHV-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.55
Rot. Bonds4

About 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid

5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid (PubChem CID 43612947) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
PubChem CID43612947
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
SMILESCCC1COCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1
InChIInChI=1S/C12H17NO5S2/c1-3-9-7-18-5-4-13(9)20(16,17)10-6-8(2)11(19-10)12(14)15/h6,9H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyXDBIUFNYIVDFHV-UHFFFAOYSA-N
XLogP1.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-5-[(3R)-3-methylmorpholin-4-yl]sulfonylthiophene-2-carboxylic acid
CID 106773984
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156
5-bromo-4-(3-ethylmorpholin-4-yl)sulfonylthiophene-2-carboxylic acid
CID 43612982
4-(5-bromothiophen-2-yl)sulfonyl-3-ethylmorpholine
CID 61392339
3-(3-ethylmorpholin-4-yl)sulfonyl-2-methylbenzoic acid
CID 63743985
3-[3-(hydroxymethyl)morpholin-4-yl]sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102749420
2-[4-(3-ethylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43612964
2-bromo-5-(3-ethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43612960
3-methyl-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]thiophene-2-carboxylic acid
CID 62988173
3-methyl-5-(morpholin-4-ylsulfamoyl)thiophene-2-carboxylic acid
CID 83005623
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104958042
2-[4-(2,5-dimethylthiophen-3-yl)sulfonylmorpholin-3-yl]acetic acid
CID 56903162

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid (CID 43612947) is 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid is CCC1COCCN1S(=O)(=O)c1cc(C)c(C(=O)O)s1.
What is the InChIKey of 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
The InChIKey is XDBIUFNYIVDFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-3-9-7-18-5-4-13(9)20(16,17)10-6-8(2)11(19-10)12(14)15/h6,9H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid?
5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylmorpholin-4-yl)sulfonyl-3-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 43612947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).