2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid

C9H8ClNO4S — CID 77013240

IUPAC2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C9H8ClNO4S/c10-7-3-1-6(16-7)2-4-8(12)11-15-5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyWADLEPKNKVQVEZ-UHFFFAOYSA-N
MW261.69 g/mol
LogP1.55
Rot. Bonds5

About 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid

2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid (PubChem CID 77013240) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid
PubChem CID77013240
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid
SMILESO=C(O)CONC(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C9H8ClNO4S/c10-7-3-1-6(16-7)2-4-8(12)11-15-5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14)
InChIKeyWADLEPKNKVQVEZ-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid (CID 77013240) is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid is O=C(O)CONC(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid?
The InChIKey is WADLEPKNKVQVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-7-3-1-6(16-7)2-4-8(12)11-15-5-9(13)14/h1-4H,5H2,(H,11,12)(H,13,14).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid?
2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid has a molecular weight of 261.69 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoylamino]oxyacetic acid is sourced from PubChem (CID 77013240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).