4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid

C11H16N2O6S2 — CID 77135697

IUPAC4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-2-21(18,19)9-7-20-6-5-13(9)11(17)12-8(14)3-4-10(15)16/h3-4,9H,2,5-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZCPVTKCJZGWDKK-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.33
Rot. Bonds4

About 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid

4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid (PubChem CID 77135697) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
PubChem CID77135697
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid
SMILESCCS(=O)(=O)C1CSCCN1C(=O)NC(=O)C=CC(=O)O
InChIInChI=1S/C11H16N2O6S2/c1-2-21(18,19)9-7-20-6-5-13(9)11(17)12-8(14)3-4-10(15)16/h3-4,9H,2,5-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyZCPVTKCJZGWDKK-UHFFFAOYSA-N
XLogP-0.33
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722
(2S)-2-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-3-methylbutanoic acid
CID 66376225
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)cyclopropane-1-carboxylic acid
CID 66377123
4-(3-ethylsulfonylthiomorpholin-4-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77135692
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
2-(tert-butylamino)-1-(3-ethylsulfonylthiomorpholin-4-yl)ethanone
CID 79256888
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-[ethyl-(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]acetic acid
CID 66375645
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
3-chloro-1-(3-ethylsulfonylthiomorpholin-4-yl)-2,2-dimethylpropan-1-one
CID 66376553
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid (CID 77135697) is 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid is CCS(=O)(=O)C1CSCCN1C(=O)NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is ZCPVTKCJZGWDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-2-21(18,19)9-7-20-6-5-13(9)11(17)12-8(14)3-4-10(15)16/h3-4,9H,2,5-7H2,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid?
4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 336.39 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77135697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).