4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid

C16H17NO4S — CID 6368226

IUPAC4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid
SMILESCOc1ccc(/C(=N/OCCCC(=O)O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-20-13-8-6-12(7-9-13)16(14-4-3-11-22-14)17-21-10-2-5-15(18)19/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,19)/b17-16-
InChIKeyUTRPLBBUWAHEFB-MSUUIHNZSA-N
MW319.38 g/mol
LogP3.39
Rot. Bonds8

About 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid

4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid (PubChem CID 6368226) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid
PubChem CID6368226
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid
SMILESCOc1ccc(/C(=N/OCCCC(=O)O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c1-20-13-8-6-12(7-9-13)16(14-4-3-11-22-14)17-21-10-2-5-15(18)19/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,19)/b17-16-
InChIKeyUTRPLBBUWAHEFB-MSUUIHNZSA-N
XLogP3.39
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid (CID 6368226) is 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid is COc1ccc(/C(=N/OCCCC(=O)O)c2cccs2)cc1.
What is the InChIKey of 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid?
The InChIKey is UTRPLBBUWAHEFB-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-20-13-8-6-12(7-9-13)16(14-4-3-11-22-14)17-21-10-2-5-15(18)19/h3-4,6-9,11H,2,5,10H2,1H3,(H,18,19)/b17-16-.
What are the key properties of 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid?
4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid has a molecular weight of 319.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(4-methoxyphenyl)-thiophen-2-ylmethylidene]amino]oxybutanoic acid is sourced from PubChem (CID 6368226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).