5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid

C13H15NO5S — CID 74828602

IUPAC5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
SMILESO=C(C=Cc1ccc(C(=O)O)s1)NOC1CCCCO1
InChIInChI=1S/C13H15NO5S/c15-11(14-19-12-3-1-2-8-18-12)7-5-9-4-6-10(20-9)13(16)17/h4-7,12H,1-3,8H2,(H,14,15)(H,16,17)
InChIKeyCEIAEIPOXAMIHO-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.03
Rot. Bonds5

About 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid

5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid (PubChem CID 74828602) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
PubChem CID74828602
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid
SMILESO=C(C=Cc1ccc(C(=O)O)s1)NOC1CCCCO1
InChIInChI=1S/C13H15NO5S/c15-11(14-19-12-3-1-2-8-18-12)7-5-9-4-6-10(20-9)13(16)17/h4-7,12H,1-3,8H2,(H,14,15)(H,16,17)
InChIKeyCEIAEIPOXAMIHO-UHFFFAOYSA-N
XLogP2.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid (CID 74828602) is 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid is O=C(C=Cc1ccc(C(=O)O)s1)NOC1CCCCO1.
What is the InChIKey of 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid?
The InChIKey is CEIAEIPOXAMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c15-11(14-19-12-3-1-2-8-18-12)7-5-9-4-6-10(20-9)13(16)17/h4-7,12H,1-3,8H2,(H,14,15)(H,16,17).
What are the key properties of 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid?
5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 74828602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).