4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid

C11H15NO3S — CID 5338267

IUPAC4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid
SMILESCC/C(=N/O)c1ccc(CCCC(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-2-9(12-15)10-7-6-8(16-10)4-3-5-11(13)14/h6-7,15H,2-5H2,1H3,(H,13,14)/b12-9-
InChIKeyRRRSZPNKUUNYHY-XFXZXTDPSA-N
MW241.31 g/mol
LogP2.74
Rot. Bonds6

About 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid

4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid (PubChem CID 5338267) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid
PubChem CID5338267
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid
SMILESCC/C(=N/O)c1ccc(CCCC(=O)O)s1
InChIInChI=1S/C11H15NO3S/c1-2-9(12-15)10-7-6-8(16-10)4-3-5-11(13)14/h6-7,15H,2-5H2,1H3,(H,13,14)/b12-9-
InChIKeyRRRSZPNKUUNYHY-XFXZXTDPSA-N
XLogP2.74
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid?
The IUPAC name of 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid (CID 5338267) is 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid is CC/C(=N/O)c1ccc(CCCC(=O)O)s1.
What is the InChIKey of 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid?
The InChIKey is RRRSZPNKUUNYHY-XFXZXTDPSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-2-9(12-15)10-7-6-8(16-10)4-3-5-11(13)14/h6-7,15H,2-5H2,1H3,(H,13,14)/b12-9-.
What are the key properties of 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid?
4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-C-ethyl-N-hydroxycarbonimidoyl]thiophen-2-yl]butanoic acid is sourced from PubChem (CID 5338267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).