(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid

C10H11NO4S — CID 106434672

IUPAC(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C10H11NO4S/c12-8(7-3-4-16-6-7)5-11-9(13)1-2-10(14)15/h1-4,6,8,12H,5H2,(H,11,13)(H,14,15)/b2-1+
InChIKeyLEWHLDBQAUPJIB-OWOJBTEDSA-N
MW241.27 g/mol
LogP0.54
Rot. Bonds5

About (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 106434672) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid
PubChem CID106434672
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NCC(O)c1ccsc1
InChIInChI=1S/C10H11NO4S/c12-8(7-3-4-16-6-7)5-11-9(13)1-2-10(14)15/h1-4,6,8,12H,5H2,(H,11,13)(H,14,15)/b2-1+
InChIKeyLEWHLDBQAUPJIB-OWOJBTEDSA-N
XLogP0.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dichlorophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)prop-2-enamide
CID 103771659
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-thiophen-3-ylethyl)prop-2-enamide
CID 106435401
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)acetamide
CID 103812170
propan-2-yl N-(2-hydroxy-2-thiophen-3-ylethyl)carbamate
CID 106434937
3-bromo-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434930
3-chloro-N-(2-hydroxy-2-thiophen-3-ylethyl)propanamide
CID 106434922
3-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-2-phenylpropanamide;hydrochloride
CID 119798622
1-(2-hydroxy-2-thiophen-3-ylethyl)-3-propylurea
CID 103686059
N'-(2-hydroxy-2-thiophen-3-ylethyl)-N-propyloxamide
CID 90496631
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(methylamino)propanamide
CID 106435392
1-(2-ethylbutyl)-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111441023
N-(2-hydroxy-2-thiophen-3-ylethyl)pyridine-4-carboxamide
CID 103686115

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid (CID 106434672) is (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NCC(O)c1ccsc1.
What is the InChIKey of (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is LEWHLDBQAUPJIB-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-8(7-3-4-16-6-7)5-11-9(13)1-2-10(14)15/h1-4,6,8,12H,5H2,(H,11,13)(H,14,15)/b2-1+.
What are the key properties of (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 106434672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).