methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

C23H20N4O3S — CID 71217249

IUPACmethyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cnc(-c3ccc4sccc4c3)[nH]2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H20N4O3S/c1-29-9-8-27-19-5-3-16(23(28)30-2)12-17(19)26-22(27)18-13-24-21(25-18)15-4-6-20-14(11-15)7-10-31-20/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)
InChIKeyAOWWQUBLWGTZRB-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 71217249) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID71217249
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namemethyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(-c2cnc(-c3ccc4sccc4c3)[nH]2)nc2cc(C(=O)OC)ccc21
InChIInChI=1S/C23H20N4O3S/c1-29-9-8-27-19-5-3-16(23(28)30-2)12-17(19)26-22(27)18-13-24-21(25-18)15-4-6-20-14(11-15)7-10-31-20/h3-7,10-13H,8-9H2,1-2H3,(H,24,25)
InChIKeyAOWWQUBLWGTZRB-UHFFFAOYSA-N
XLogP4.74
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 71217249) is methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(-c2cnc(-c3ccc4sccc4c3)[nH]2)nc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is AOWWQUBLWGTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-29-9-8-27-19-5-3-16(23(28)30-2)12-17(19)26-22(27)18-13-24-21(25-18)15-4-6-20-14(11-15)7-10-31-20/h3-7,10-13H,8-9H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 432.51 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-benzothiophen-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 71217249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).