methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate

C21H19N3O2S — CID 101154575

IUPACmethyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(C)c1)n2Cc1cccs1
InChIInChI=1S/C21H19N3O2S/c1-14-5-3-6-16(11-14)22-21-23-18-12-15(20(25)26-2)8-9-19(18)24(21)13-17-7-4-10-27-17/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyNZUAHMMIUITTEF-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.98
Rot. Bonds5

About methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 101154575) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
PubChem CID101154575
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Namemethyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(C)c1)n2Cc1cccs1
InChIInChI=1S/C21H19N3O2S/c1-14-5-3-6-16(11-14)22-21-23-18-12-15(20(25)26-2)8-9-19(18)24(21)13-17-7-4-10-27-17/h3-12H,13H2,1-2H3,(H,22,23)
InChIKeyNZUAHMMIUITTEF-UHFFFAOYSA-N
XLogP4.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-methyl-5-(3-methylanilino)imidazo[1,2-c]quinazoline-8-carboxylate
CID 168967600
methyl 1-(3,3-diphenylpropyl)-2-[2-(3-methylanilino)-1,3-benzothiazol-7-yl]benzimidazole-5-carboxylate
CID 71601188
methyl 1-[2-(cyclohexen-1-yl)ethyl]-2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]benzimidazole-5-carboxylate
CID 102301179
methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate
CID 160774513
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
2-(4-methoxyanilino)-1-(naphthalen-2-ylmethyl)benzimidazole-5-carboxamide
CID 25166247
methyl 1-[(3-methylphenyl)methyl]indole-5-carboxylate
CID 156703114
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
CID 162200376
methyl 3-(methoxyamino)-5-(3-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 88896529
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
ethyl 3-(2-methoxyethyl)-2-(2-thiophen-2-ylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41160531

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate (CID 101154575) is methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1cccc(C)c1)n2Cc1cccs1.
What is the InChIKey of methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is NZUAHMMIUITTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-5-3-6-16(11-14)22-21-23-18-12-15(20(25)26-2)8-9-19(18)24(21)13-17-7-4-10-27-17/h3-12H,13H2,1-2H3,(H,22,23).
What are the key properties of methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate?
methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylanilino)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 101154575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).