ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C23H17FN2O4S — CID 15988806

IUPACethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C23H17FN2O4S/c1-2-29-23(28)20-17(14-6-4-3-5-7-14)13-31-22(20)25-21(27)18-12-19(30-26-18)15-8-10-16(24)11-9-15/h3-13H,2H2,1H3,(H,25,27)
InChIKeyIOFQNSWBKPWVEY-UHFFFAOYSA-N
MW436.46 g/mol
LogP5.64
Rot. Bonds6

About ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 15988806) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID15988806
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Nameethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C23H17FN2O4S/c1-2-29-23(28)20-17(14-6-4-3-5-7-14)13-31-22(20)25-21(27)18-12-19(30-26-18)15-8-10-16(24)11-9-15/h3-13H,2H2,1H3,(H,25,27)
InChIKeyIOFQNSWBKPWVEY-UHFFFAOYSA-N
XLogP5.64
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.46
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 15988806) is ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is IOFQNSWBKPWVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-2-29-23(28)20-17(14-6-4-3-5-7-14)13-31-22(20)25-21(27)18-12-19(30-26-18)15-8-10-16(24)11-9-15/h3-13H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 436.46 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 15988806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).