4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid

C20H14BrFN2O3S — CID 123467107

IUPAC4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESC/N=C/c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1F
InChIInChI=1S/C20H14BrFN2O3S/c1-23-9-13-3-2-12(8-16(13)22)18(25)24-19-17(20(26)27)15(10-28-19)11-4-6-14(21)7-5-11/h2-10H,1H3,(H,24,25)(H,26,27)/b23-9+
InChIKeyWSFLOECUADOYGN-NUGSKGIGSA-N
MW461.31 g/mol
LogP5.32
Rot. Bonds5

About 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid (PubChem CID 123467107) has the molecular formula C20H14BrFN2O3S and a molecular weight of 461.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
PubChem CID123467107
Molecular FormulaC20H14BrFN2O3S
Molecular Weight461.31 g/mol
Exact Mass459.99
IUPAC Name4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid
SMILESC/N=C/c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1F
InChIInChI=1S/C20H14BrFN2O3S/c1-23-9-13-3-2-12(8-16(13)22)18(25)24-19-17(20(26)27)15(10-28-19)11-4-6-14(21)7-5-11/h2-10H,1H3,(H,24,25)(H,26,27)/b23-9+
InChIKeyWSFLOECUADOYGN-NUGSKGIGSA-N
XLogP5.32
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.31
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid (CID 123467107) is 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid is C/N=C/c1ccc(C(=O)Nc2scc(-c3ccc(Br)cc3)c2C(=O)O)cc1F.
What is the InChIKey of 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is WSFLOECUADOYGN-NUGSKGIGSA-N. The full InChI is InChI=1S/C20H14BrFN2O3S/c1-23-9-13-3-2-12(8-16(13)22)18(25)24-19-17(20(26)27)15(10-28-19)11-4-6-14(21)7-5-11/h2-10H,1H3,(H,24,25)(H,26,27)/b23-9+.
What are the key properties of 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 461.31 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[3-fluoro-4-(methyliminomethyl)benzoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123467107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).