methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate

C23H19F3N4O2S — CID 58217299

IUPACmethyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(F)(F)F)C(c1cccc3ncn(Cc4cccs4)c13)N2
InChIInChI=1S/C23H19F3N4O2S/c1-32-22(31)14-7-8-17-19(10-14)30(12-23(24,25)26)21(28-17)16-5-2-6-18-20(16)29(13-27-18)11-15-4-3-9-33-15/h2-10,13,21,28H,11-12H2,1H3
InChIKeyOPSSUYKNYBNKAK-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.43
Rot. Bonds5

About methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate

methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate (PubChem CID 58217299) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate
PubChem CID58217299
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Namemethyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N(CC(F)(F)F)C(c1cccc3ncn(Cc4cccs4)c13)N2
InChIInChI=1S/C23H19F3N4O2S/c1-32-22(31)14-7-8-17-19(10-14)30(12-23(24,25)26)21(28-17)16-5-2-6-18-20(16)29(13-27-18)11-15-4-3-9-33-15/h2-10,13,21,28H,11-12H2,1H3
InChIKeyOPSSUYKNYBNKAK-UHFFFAOYSA-N
XLogP5.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate (CID 58217299) is methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)N(CC(F)(F)F)C(c1cccc3ncn(Cc4cccs4)c13)N2.
What is the InChIKey of methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
The InChIKey is OPSSUYKNYBNKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-32-22(31)14-7-8-17-19(10-14)30(12-23(24,25)26)21(28-17)16-5-2-6-18-20(16)29(13-27-18)11-15-4-3-9-33-15/h2-10,13,21,28H,11-12H2,1H3.
What are the key properties of methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate?
methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(thiophen-2-ylmethyl)benzimidazol-4-yl]-3-(2,2,2-trifluoroethyl)-1,2-dihydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 58217299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).