4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

C20H13BrFN3O3S — CID 58295493

IUPAC4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12
InChIInChI=1S/C20H13BrFN3O3S/c1-10-3-2-8-25-16(22)15(23-17(10)25)18(26)24-19-14(20(27)28)13(9-29-19)11-4-6-12(21)7-5-11/h2-9H,1H3,(H,24,26)(H,27,28)
InChIKeyWSZSPFAIOXNQLB-UHFFFAOYSA-N
MW474.31 g/mol
LogP5.22
Rot. Bonds4

About 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (PubChem CID 58295493) has the molecular formula C20H13BrFN3O3S and a molecular weight of 474.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
PubChem CID58295493
Molecular FormulaC20H13BrFN3O3S
Molecular Weight474.31 g/mol
Exact Mass472.98
IUPAC Name4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12
InChIInChI=1S/C20H13BrFN3O3S/c1-10-3-2-8-25-16(22)15(23-17(10)25)18(26)24-19-14(20(27)28)13(9-29-19)11-4-6-12(21)7-5-11/h2-9H,1H3,(H,24,26)(H,27,28)
InChIKeyWSZSPFAIOXNQLB-UHFFFAOYSA-N
XLogP5.22
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.31
LogP ≤ 55.22
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-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid (CID 58295493) is 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is Cc1cccn2c(F)c(C(=O)Nc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12.
What is the InChIKey of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
The InChIKey is WSZSPFAIOXNQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN3O3S/c1-10-3-2-8-25-16(22)15(23-17(10)25)18(26)24-19-14(20(27)28)13(9-29-19)11-4-6-12(21)7-5-11/h2-9H,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid has a molecular weight of 474.31 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[(3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).