3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid

C19H13Cl2N3O2S — CID 118416759

IUPAC3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(Cl)c2)n(Cc2csc3cccc(Cl)c23)c1C(=O)O
InChIInChI=1S/C19H13Cl2N3O2S/c1-10-17(19(25)26)24(18(23-10)11-5-13(20)7-22-6-11)8-12-9-27-15-4-2-3-14(21)16(12)15/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeySVKGFMLALNGQSW-UHFFFAOYSA-N
MW418.31 g/mol
LogP5.52
Rot. Bonds4

About 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid

3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid (PubChem CID 118416759) has the molecular formula C19H13Cl2N3O2S and a molecular weight of 418.31 g/mol. Its IUPAC name is 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
PubChem CID118416759
Molecular FormulaC19H13Cl2N3O2S
Molecular Weight418.31 g/mol
Exact Mass417.01
IUPAC Name3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(Cl)c2)n(Cc2csc3cccc(Cl)c23)c1C(=O)O
InChIInChI=1S/C19H13Cl2N3O2S/c1-10-17(19(25)26)24(18(23-10)11-5-13(20)7-22-6-11)8-12-9-27-15-4-2-3-14(21)16(12)15/h2-7,9H,8H2,1H3,(H,25,26)
InChIKeySVKGFMLALNGQSW-UHFFFAOYSA-N
XLogP5.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid (CID 118416759) is 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2cncc(Cl)c2)n(Cc2csc3cccc(Cl)c23)c1C(=O)O.
What is the InChIKey of 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is SVKGFMLALNGQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S/c1-10-17(19(25)26)24(18(23-10)11-5-13(20)7-22-6-11)8-12-9-27-15-4-2-3-14(21)16(12)15/h2-7,9H,8H2,1H3,(H,25,26).
What are the key properties of 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 418.31 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 118416759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).