4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C21H14BrFN2O3S — CID 58295585

IUPAC4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Cc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12
InChIInChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-19(23)18(24-20(11)25)15(26)9-16-17(21(27)28)14(10-29-16)12-4-6-13(22)7-5-12/h2-8,10H,9H2,1H3,(H,27,28)
InChIKeyPHUXKFUXKZBOSC-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.40
Rot. Bonds5

About 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid

4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58295585) has the molecular formula C21H14BrFN2O3S and a molecular weight of 473.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58295585
Molecular FormulaC21H14BrFN2O3S
Molecular Weight473.32 g/mol
Exact Mass471.99
IUPAC Name4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1cccn2c(F)c(C(=O)Cc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12
InChIInChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-19(23)18(24-20(11)25)15(26)9-16-17(21(27)28)14(10-29-16)12-4-6-13(22)7-5-12/h2-8,10H,9H2,1H3,(H,27,28)
InChIKeyPHUXKFUXKZBOSC-UHFFFAOYSA-N
XLogP5.40
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58295585) is 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1cccn2c(F)c(C(=O)Cc3scc(-c4ccc(Br)cc4)c3C(=O)O)nc12.
What is the InChIKey of 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is PHUXKFUXKZBOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O3S/c1-11-3-2-8-25-19(23)18(24-20(11)25)15(26)9-16-17(21(27)28)14(10-29-16)12-4-6-13(22)7-5-12/h2-8,10H,9H2,1H3,(H,27,28).
What are the key properties of 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 473.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[2-(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58295585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).