3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid

C21H16ClN3O2S — CID 118416930

IUPAC3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nc(-c2cncc(Cl)c2)n1Cc1cccc2ccsc12
InChIInChI=1S/C21H16ClN3O2S/c22-16-8-15(9-23-10-16)20-24-17(12-4-5-12)18(21(26)27)25(20)11-14-3-1-2-13-6-7-28-19(13)14/h1-3,6-10,12H,4-5,11H2,(H,26,27)
InChIKeyNNAUHGKYHQVMJP-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.44
Rot. Bonds5

About 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid

3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid (PubChem CID 118416930) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid
PubChem CID118416930
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid
SMILESO=C(O)c1c(C2CC2)nc(-c2cncc(Cl)c2)n1Cc1cccc2ccsc12
InChIInChI=1S/C21H16ClN3O2S/c22-16-8-15(9-23-10-16)20-24-17(12-4-5-12)18(21(26)27)25(20)11-14-3-1-2-13-6-7-28-19(13)14/h1-3,6-10,12H,4-5,11H2,(H,26,27)
InChIKeyNNAUHGKYHQVMJP-UHFFFAOYSA-N
XLogP5.44
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid (CID 118416930) is 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid is O=C(O)c1c(C2CC2)nc(-c2cncc(Cl)c2)n1Cc1cccc2ccsc12.
What is the InChIKey of 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid?
The InChIKey is NNAUHGKYHQVMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-16-8-15(9-23-10-16)20-24-17(12-4-5-12)18(21(26)27)25(20)11-14-3-1-2-13-6-7-28-19(13)14/h1-3,6-10,12H,4-5,11H2,(H,26,27).
What are the key properties of 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid?
3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid has a molecular weight of 409.90 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid is sourced from PubChem (CID 118416930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).