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

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

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Related Compounds

3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416856
1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
CID 118428203
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118428185
3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118416836
3-(1-benzothiophen-7-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-cyclopropylimidazole-4-carboxylic acid
CID 118416930
5-methyl-3-(naphthalen-1-ylmethyl)-2-(5-phenoxy-3-pyridinyl)imidazole-4-carboxylic acid
CID 118416804
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
CID 118416919
3-[(2-ethylphenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428157
3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
CID 126685761
1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid
CID 118416876
3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428160
3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide
CID 134228956

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).