2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid

C20H13FN2O4S — CID 53380211

IUPAC2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1csc(NC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C20H13FN2O4S/c1-10-6-7-11(21)8-12(10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyKNWBGOBGVJCDQC-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.95
Rot. Bonds4

About 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid

2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid (PubChem CID 53380211) has the molecular formula C20H13FN2O4S and a molecular weight of 396.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
PubChem CID53380211
Molecular FormulaC20H13FN2O4S
Molecular Weight396.40 g/mol
Exact Mass396.06
IUPAC Name2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid
SMILESCc1ccc(F)cc1-c1csc(NC(=O)c2nc3ccccc3o2)c1C(=O)O
InChIInChI=1S/C20H13FN2O4S/c1-10-6-7-11(21)8-12(10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26)
InChIKeyKNWBGOBGVJCDQC-UHFFFAOYSA-N
XLogP4.95
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.95
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-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid (CID 53380211) is 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid is Cc1ccc(F)cc1-c1csc(NC(=O)c2nc3ccccc3o2)c1C(=O)O.
What is the InChIKey of 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid?
The InChIKey is KNWBGOBGVJCDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN2O4S/c1-10-6-7-11(21)8-12(10)13-9-28-19(16(13)20(25)26)23-17(24)18-22-14-4-2-3-5-15(14)27-18/h2-9H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid?
2-(1,3-benzoxazole-2-carbonylamino)-4-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 4.95, 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-(5-fluoro-2-methylphenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 53380211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).