5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid

C12H15NO5S3 — CID 66377198

IUPAC5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H15NO5S3/c1-2-21(17,18)10-7-19-6-5-13(10)11(14)8-3-4-9(20-8)12(15)16/h3-4,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyUBZYPYVPBUQHAD-UHFFFAOYSA-N
MW349.46 g/mol
LogP1.40
Rot. Bonds4

About 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid

5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid (PubChem CID 66377198) has the molecular formula C12H15NO5S3 and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
PubChem CID66377198
Molecular FormulaC12H15NO5S3
Molecular Weight349.46 g/mol
Exact Mass349.01
IUPAC Name5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)c1ccc(C(=O)O)s1
InChIInChI=1S/C12H15NO5S3/c1-2-21(17,18)10-7-19-6-5-13(10)11(14)8-3-4-9(20-8)12(15)16/h3-4,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyUBZYPYVPBUQHAD-UHFFFAOYSA-N
XLogP1.40
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-ethylsulfonylthiomorpholin-4-yl)-thiophen-2-ylmethanone
CID 66375654
(2,6-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107689435
(2,4-dihydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107723282
(3-ethylsulfonylthiomorpholin-4-yl)-(3-hydroxyphenyl)methanone
CID 66376989
(5-chloro-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377730
(4-chloro-2-hydroxyphenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377184
(3-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 107952634
2-anilino-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 66378129
(5-bromo-2-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66377955
[3-(chloromethyl)phenyl]-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66376942
(2-bromo-4-fluorophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378146
(4-amino-3-bromophenyl)-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 66378521

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid (CID 66377198) is 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid is CCS(=O)(=O)C1CSCCN1C(=O)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid?
The InChIKey is UBZYPYVPBUQHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S3/c1-2-21(17,18)10-7-19-6-5-13(10)11(14)8-3-4-9(20-8)12(15)16/h3-4,10H,2,5-7H2,1H3,(H,15,16).
What are the key properties of 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid?
5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid has a molecular weight of 349.46 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylsulfonylthiomorpholine-4-carbonyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 66377198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).