1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone

C21H18ClN3O2S — CID 118428203

IUPAC1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(C)nc(-c2cccnc2)n1Cc1csc2cccc(Cl)c12
InChIInChI=1S/C21H18ClN3O2S/c1-13-20(17(26)11-27-2)25(21(24-13)14-5-4-8-23-9-14)10-15-12-28-18-7-3-6-16(22)19(15)18/h3-9,12H,10-11H2,1-2H3
InChIKeyKDVBUAARTONAQT-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.00
Rot. Bonds6

About 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone

1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone (PubChem CID 118428203) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
PubChem CID118428203
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
SMILESCOCC(=O)c1c(C)nc(-c2cccnc2)n1Cc1csc2cccc(Cl)c12
InChIInChI=1S/C21H18ClN3O2S/c1-13-20(17(26)11-27-2)25(21(24-13)14-5-4-8-23-9-14)10-15-12-28-18-7-3-6-16(22)19(15)18/h3-9,12H,10-11H2,1-2H3
InChIKeyKDVBUAARTONAQT-UHFFFAOYSA-N
XLogP5.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone 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-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118416836
3-[(2-ethylphenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428157
3-[(4-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117170950
3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416856
3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428160
1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid
CID 118416876
5-methyl-2-pyridin-3-yl-3-[[2-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxylic acid
CID 118428159
3-[1-[(2-chloro-5-methylphenyl)methyl]-4,5-dimethylimidazol-2-yl]pyridine;cyclopropane
CID 144627667
3-(naphthalen-1-ylmethyl)-2-pyridin-3-yl-5-(trifluoromethyl)imidazole-4-carboxylic acid
CID 118428141
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
5-methyl-3-(naphthalen-1-ylmethyl)-2-(5-phenoxy-3-pyridinyl)imidazole-4-carboxylic acid
CID 118416804

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone (CID 118428203) is 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone is COCC(=O)c1c(C)nc(-c2cccnc2)n1Cc1csc2cccc(Cl)c12.
What is the InChIKey of 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone?
The InChIKey is KDVBUAARTONAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-13-20(17(26)11-27-2)25(21(24-13)14-5-4-8-23-9-14)10-15-12-28-18-7-3-6-16(22)19(15)18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone?
1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone has a molecular weight of 411.91 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone is sourced from PubChem (CID 118428203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).