5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid

C17H19NO3S — CID 21082355

IUPAC5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid
SMILESC/C=N/OC(c1ccc(CCC)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C17H19NO3S/c1-3-5-12-6-8-13(9-7-12)16(21-18-4-2)14-10-11-15(22-14)17(19)20/h4,6-11,16H,3,5H2,1-2H3,(H,19,20)/b18-4+
InChIKeyJKPOTGNCQGIMEW-JJPRUIFNSA-N
MW317.41 g/mol
LogP4.51
Rot. Bonds7

About 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid

5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid (PubChem CID 21082355) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid
PubChem CID21082355
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid
SMILESC/C=N/OC(c1ccc(CCC)cc1)c1ccc(C(=O)O)s1
InChIInChI=1S/C17H19NO3S/c1-3-5-12-6-8-13(9-7-12)16(21-18-4-2)14-10-11-15(22-14)17(19)20/h4,6-11,16H,3,5H2,1-2H3,(H,19,20)/b18-4+
InChIKeyJKPOTGNCQGIMEW-JJPRUIFNSA-N
XLogP4.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(E)-ethylideneamino]oxy-(4-fluorophenyl)methyl]thiophene-2-carboxylic acid
CID 21082354
5-[(3,4-dimethoxyphenyl)-(ethylideneamino)oxymethyl]thiophene-2-carboxylic acid
CID 173174486
5-[(4-propylphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414555
5-[[4-(4-hydroxybutyl)phenyl]-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]methyl]thiophene-2-carboxylic acid
CID 69469702
5-[(1S)-1-aminopropyl]thiophene-2-carboxylic acid
CID 55270481
2-(4-propylphenyl)propanoic acid
CID 14880971
(3R)-3-amino-3-(4-propylphenyl)propanoic acid
CID 95997919
4-[[(4-hydroxyphenyl)-(4-propylphenyl)methoxy]-(4-propylphenyl)methyl]phenol
CID 22925946
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
5-[[4-(1-hydroxyheptyl)phenyl]-[(5-oxopyrrolidin-2-yl)methoxy]methyl]thiophene-2-carboxylic acid
CID 77246132

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid (CID 21082355) is 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid is C/C=N/OC(c1ccc(CCC)cc1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid?
The InChIKey is JKPOTGNCQGIMEW-JJPRUIFNSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-5-12-6-8-13(9-7-12)16(21-18-4-2)14-10-11-15(22-14)17(19)20/h4,6-11,16H,3,5H2,1-2H3,(H,19,20)/b18-4+.
What are the key properties of 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid?
5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-ethylideneamino]oxy-(4-propylphenyl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 21082355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).