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

C19H14ClN3O2S — CID 118416856

IUPAC3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(Cl)c2)n(Cc2csc3ccccc23)c1C(=O)O
InChIInChI=1S/C19H14ClN3O2S/c1-11-17(19(24)25)23(18(22-11)12-6-14(20)8-21-7-12)9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyCZLJSAKPYYYNSI-UHFFFAOYSA-N
MW383.86 g/mol
LogP4.87
Rot. Bonds4

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

3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid (PubChem CID 118416856) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
PubChem CID118416856
Molecular FormulaC19H14ClN3O2S
Molecular Weight383.86 g/mol
Exact Mass383.05
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cncc(Cl)c2)n(Cc2csc3ccccc23)c1C(=O)O
InChIInChI=1S/C19H14ClN3O2S/c1-11-17(19(24)25)23(18(22-11)12-6-14(20)8-21-7-12)9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3,(H,24,25)
InChIKeyCZLJSAKPYYYNSI-UHFFFAOYSA-N
XLogP4.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid with MolForge

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Related Compounds

3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416759
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
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-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118428185
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
1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
CID 118428203
3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428160
1-(1-benzothiophen-3-ylmethyl)pyrazole-4-carboxylic acid
CID 63737907
3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
CID 126685761
1-(1-benzothiophen-3-ylmethyl)pyrrole-2-carboxylic acid
CID 79114183
2-(1-benzothiophen-3-yl)-1-(2,6-dimethyl-4-pyridinyl)ethanone
CID 107502507

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid (CID 118416856) is 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid is Cc1nc(-c2cncc(Cl)c2)n(Cc2csc3ccccc23)c1C(=O)O.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is CZLJSAKPYYYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-11-17(19(24)25)23(18(22-11)12-6-14(20)8-21-7-12)9-13-10-26-16-5-3-2-4-15(13)16/h2-8,10H,9H2,1H3,(H,24,25).
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid?
3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 383.86 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 118416856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).