2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid

C19H10BrFN2O4S — CID 58295299

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H10BrFN2O4S/c20-9-5-6-10(12(21)7-9)11-8-28-18(15(11)19(25)26)23-16(24)17-22-13-3-1-2-4-14(13)27-17/h1-8H,(H,23,24)(H,25,26)
InChIKeyVSBFRWLCSVOFDK-UHFFFAOYSA-N
MW461.27 g/mol
LogP5.41
Rot. Bonds4

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58295299) has the molecular formula C19H10BrFN2O4S and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid
PubChem CID58295299
Molecular FormulaC19H10BrFN2O4S
Molecular Weight461.27 g/mol
Exact Mass459.95
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1scc(-c2ccc(Br)cc2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H10BrFN2O4S/c20-9-5-6-10(12(21)7-9)11-8-28-18(15(11)19(25)26)23-16(24)17-22-13-3-1-2-4-14(13)27-17/h1-8H,(H,23,24)(H,25,26)
InChIKeyVSBFRWLCSVOFDK-UHFFFAOYSA-N
XLogP5.41
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid (CID 58295299) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1scc(-c2ccc(Br)cc2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is VSBFRWLCSVOFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrFN2O4S/c20-9-5-6-10(12(21)7-9)11-8-28-18(15(11)19(25)26)23-16(24)17-22-13-3-1-2-4-14(13)27-17/h1-8H,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 461.27 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazole-2-carbonylamino)-4-(4-bromo-2-fluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58295299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).