4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H12ClFN2O4S — CID 58295337

IUPAC4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(F)c2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc2c1
InChIInChI=1S/C20H12ClFN2O4S/c1-9-6-13(22)16-14(7-9)28-18(23-16)17(25)24-19-15(20(26)27)12(8-29-19)10-2-4-11(21)5-3-10/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyMBABJFHXRBJKHL-UHFFFAOYSA-N
MW430.84 g/mol
LogP5.61
Rot. Bonds4

About 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58295337) has the molecular formula C20H12ClFN2O4S and a molecular weight of 430.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58295337
Molecular FormulaC20H12ClFN2O4S
Molecular Weight430.84 g/mol
Exact Mass430.02
IUPAC Name4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cc(F)c2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc2c1
InChIInChI=1S/C20H12ClFN2O4S/c1-9-6-13(22)16-14(7-9)28-18(23-16)17(25)24-19-15(20(26)27)12(8-29-19)10-2-4-11(21)5-3-10/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyMBABJFHXRBJKHL-UHFFFAOYSA-N
XLogP5.61
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.84
LogP ≤ 55.61
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 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58295337) is 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cc(F)c2nc(C(=O)Nc3scc(-c4ccc(Cl)cc4)c3C(=O)O)oc2c1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is MBABJFHXRBJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN2O4S/c1-9-6-13(22)16-14(7-9)28-18(23-16)17(25)24-19-15(20(26)27)12(8-29-19)10-2-4-11(21)5-3-10/h2-8H,1H3,(H,24,25)(H,26,27).
What are the key properties of 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 430.84 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-fluoro-6-methyl-1,3-benzoxazole-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).