3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate

C15H15NO4S — CID 174479206

IUPAC3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate
SMILESO=C(NO)c1ccc(C(=O)OCCCc2ccccc2)s1
InChIInChI=1S/C15H15NO4S/c17-14(16-19)12-8-9-13(21-12)15(18)20-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,16,17)
InChIKeyHPMNUAHJBIXRMF-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.66
Rot. Bonds6

About 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate

3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate (PubChem CID 174479206) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate
PubChem CID174479206
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate
SMILESO=C(NO)c1ccc(C(=O)OCCCc2ccccc2)s1
InChIInChI=1S/C15H15NO4S/c17-14(16-19)12-8-9-13(21-12)15(18)20-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,16,17)
InChIKeyHPMNUAHJBIXRMF-UHFFFAOYSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate?
The IUPAC name of 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate (CID 174479206) is 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate?
The canonical SMILES for 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate is O=C(NO)c1ccc(C(=O)OCCCc2ccccc2)s1.
What is the InChIKey of 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate?
The InChIKey is HPMNUAHJBIXRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-14(16-19)12-8-9-13(21-12)15(18)20-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,8-9,19H,4,7,10H2,(H,16,17).
What are the key properties of 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate?
3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate has a molecular weight of 305.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-(hydroxycarbamoyl)thiophene-2-carboxylate is sourced from PubChem (CID 174479206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).