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

C22H18F3NO4S — CID 56643018

IUPAC5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c1-2-3-8-30-14-6-4-12(5-7-14)18-11-17(20(31-18)22(28)29)26-21(27)19-15(24)9-13(23)10-16(19)25/h4-7,9-11H,2-3,8H2,1H3,(H,26,27)(H,28,29)
InChIKeyNFQBYRDVIMFMEE-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.96
Rot. Bonds8

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

5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (PubChem CID 56643018) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
PubChem CID56643018
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c1-2-3-8-30-14-6-4-12(5-7-14)18-11-17(20(31-18)22(28)29)26-21(27)19-15(24)9-13(23)10-16(19)25/h4-7,9-11H,2-3,8H2,1H3,(H,26,27)(H,28,29)
InChIKeyNFQBYRDVIMFMEE-UHFFFAOYSA-N
XLogP5.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.96
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-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid (CID 56643018) is 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is CCCCOc1ccc(-c2cc(NC(=O)c3c(F)cc(F)cc3F)c(C(=O)O)s2)cc1.
What is the InChIKey of 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
The InChIKey is NFQBYRDVIMFMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-2-3-8-30-14-6-4-12(5-7-14)18-11-17(20(31-18)22(28)29)26-21(27)19-15(24)9-13(23)10-16(19)25/h4-7,9-11H,2-3,8H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid?
5-(4-butoxyphenyl)-3-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid has a molecular weight of 449.45 g/mol, XLogP of 5.96, 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-[(2,4,6-trifluorobenzoyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 56643018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).