3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid

C12H14N2O4S2 — CID 76922913

IUPAC3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C12H14N2O4S2/c15-12(16)2-1-10-7-11(9-13-8-10)20(17,18)14-3-5-19-6-4-14/h1-2,7-9H,3-6H2,(H,15,16)
InChIKeyCRILULLRDCCCFK-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.92
Rot. Bonds4

About 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid

3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid (PubChem CID 76922913) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid
PubChem CID76922913
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(S(=O)(=O)N2CCSCC2)c1
InChIInChI=1S/C12H14N2O4S2/c15-12(16)2-1-10-7-11(9-13-8-10)20(17,18)14-3-5-19-6-4-14/h1-2,7-9H,3-6H2,(H,15,16)
InChIKeyCRILULLRDCCCFK-UHFFFAOYSA-N
XLogP0.92
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-thiomorpholin-4-ylsulfonylphenyl)prop-2-enoic acid
CID 76907292
3-[5-(cyclopropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922979
(Z)-3-[5-(dimethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 97301543
3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[5-(dipropylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76923082
3-[5-(1-cyclopropylethylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76922893
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
3-[5-[methyl(pentan-3-yl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923016
3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 54974747
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
3-[5-(1-methoxybutan-2-ylsulfamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77035798

Frequently Asked Questions

What is the IUPAC name of 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid?
The IUPAC name of 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid (CID 76922913) is 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid is O=C(O)C=Cc1cncc(S(=O)(=O)N2CCSCC2)c1.
What is the InChIKey of 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid?
The InChIKey is CRILULLRDCCCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c15-12(16)2-1-10-7-11(9-13-8-10)20(17,18)14-3-5-19-6-4-14/h1-2,7-9H,3-6H2,(H,15,16).
What are the key properties of 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid?
3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid has a molecular weight of 314.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-thiomorpholin-4-ylsulfonyl-3-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 76922913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).