5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid

C22H19F2NO4S — CID 56643007

IUPAC5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19F2NO4S/c1-2-3-11-29-14-9-7-13(8-10-14)18-12-17(20(30-18)22(27)28)25-21(26)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyWEBOHTNXZFUPNI-UHFFFAOYSA-N
MW431.46 g/mol
LogP5.82
Rot. Bonds8

About 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid

5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 56643007) has the molecular formula C22H19F2NO4S and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID56643007
Molecular FormulaC22H19F2NO4S
Molecular Weight431.46 g/mol
Exact Mass431.10
IUPAC Name5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H19F2NO4S/c1-2-3-11-29-14-9-7-13(8-10-14)18-12-17(20(30-18)22(27)28)25-21(26)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H,25,26)(H,27,28)
InChIKeyWEBOHTNXZFUPNI-UHFFFAOYSA-N
XLogP5.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 56643007) is 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid is CCCCOc1ccc(-c2cc(NC(=O)c3c(F)cccc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is WEBOHTNXZFUPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4S/c1-2-3-11-29-14-9-7-13(8-10-14)18-12-17(20(30-18)22(27)28)25-21(26)19-15(23)5-4-6-16(19)24/h4-10,12H,2-3,11H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butoxyphenyl)-3-[(2,6-difluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).