2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid

C23H17ClN2O3S — CID 58191572

IUPAC2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1c(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)ncn1-c1ccccc1
InChIInChI=1S/C23H17ClN2O3S/c1-14-21(25-13-26(14)18-5-3-2-4-6-18)19(27)11-16-12-30-22(20(16)23(28)29)15-7-9-17(24)10-8-15/h2-10,12-13H,11H2,1H3,(H,28,29)
InChIKeyUSUYQOBZZOKHQO-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.69
Rot. Bonds6

About 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid (PubChem CID 58191572) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid
PubChem CID58191572
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid
SMILESCc1c(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)ncn1-c1ccccc1
InChIInChI=1S/C23H17ClN2O3S/c1-14-21(25-13-26(14)18-5-3-2-4-6-18)19(27)11-16-12-30-22(20(16)23(28)29)15-7-9-17(24)10-8-15/h2-10,12-13H,11H2,1H3,(H,28,29)
InChIKeyUSUYQOBZZOKHQO-UHFFFAOYSA-N
XLogP5.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid (CID 58191572) is 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid is Cc1c(C(=O)Cc2csc(-c3ccc(Cl)cc3)c2C(=O)O)ncn1-c1ccccc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
The InChIKey is USUYQOBZZOKHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c1-14-21(25-13-26(14)18-5-3-2-4-6-18)19(27)11-16-12-30-22(20(16)23(28)29)15-7-9-17(24)10-8-15/h2-10,12-13H,11H2,1H3,(H,28,29).
What are the key properties of 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid has a molecular weight of 436.92 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[2-(5-methyl-1-phenylimidazol-4-yl)-2-oxoethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).