1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium

C31H21F3N3OS+ — CID 169300961

IUPAC1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C
InChIInChI=1S/C31H21F3N3OS/c1-18-15-26-22(28(19-11-13-35-14-12-19)29(39-26)31(32,33)34)17-21(18)30-36(2)23-8-4-5-9-24(23)37(30)27-16-20-7-3-6-10-25(20)38-27/h3-17H,1-2H3/q+1
InChIKeyITRPUXRBYWXDOG-UHFFFAOYSA-N
MW540.59 g/mol
LogP8.47
Rot. Bonds3

About 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium

1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium (PubChem CID 169300961) has the molecular formula C31H21F3N3OS+ and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
PubChem CID169300961
Molecular FormulaC31H21F3N3OS+
Molecular Weight540.59 g/mol
Exact Mass540.14
IUPAC Name1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium
SMILESCc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C
InChIInChI=1S/C31H21F3N3OS/c1-18-15-26-22(28(19-11-13-35-14-12-19)29(39-26)31(32,33)34)17-21(18)30-36(2)23-8-4-5-9-24(23)37(30)27-16-20-7-3-6-10-25(20)38-27/h3-17H,1-2H3/q+1
InChIKeyITRPUXRBYWXDOG-UHFFFAOYSA-N
XLogP8.47
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium?
The IUPAC name of 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium (CID 169300961) is 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium.
What is the SMILES notation for 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium?
The canonical SMILES for 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium is Cc1cc2sc(C(F)(F)F)c(-c3ccncc3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C.
What is the InChIKey of 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium?
The InChIKey is ITRPUXRBYWXDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F3N3OS/c1-18-15-26-22(28(19-11-13-35-14-12-19)29(39-26)31(32,33)34)17-21(18)30-36(2)23-8-4-5-9-24(23)37(30)27-16-20-7-3-6-10-25(20)38-27/h3-17H,1-2H3/q+1.
What are the key properties of 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium?
1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium has a molecular weight of 540.59 g/mol, XLogP of 8.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-yl)-3-methyl-2-[6-methyl-3-pyridin-4-yl-2-(trifluoromethyl)-1-benzothiophen-5-yl]benzimidazol-3-ium is sourced from PubChem (CID 169300961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).