6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile

C17H21F2N3O3S — CID 166812529

IUPAC6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile
SMILESCS(C)(C)CCOCn1c(C=O)nc2cc(OCC(F)F)c(C#N)cc21
InChIInChI=1S/C17H21F2N3O3S/c1-26(2,3)5-4-24-11-22-14-6-12(8-20)15(25-10-16(18)19)7-13(14)21-17(22)9-23/h6-7,9,16H,4-5,10-11H2,1-3H3
InChIKeyBLJHHMHXPSQRIY-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.03
Rot. Bonds9

About 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile

6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile (PubChem CID 166812529) has the molecular formula C17H21F2N3O3S and a molecular weight of 385.44 g/mol. Its IUPAC name is 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile
PubChem CID166812529
Molecular FormulaC17H21F2N3O3S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Name6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile
SMILESCS(C)(C)CCOCn1c(C=O)nc2cc(OCC(F)F)c(C#N)cc21
InChIInChI=1S/C17H21F2N3O3S/c1-26(2,3)5-4-24-11-22-14-6-12(8-20)15(25-10-16(18)19)7-13(14)21-17(22)9-23/h6-7,9,16H,4-5,10-11H2,1-3H3
InChIKeyBLJHHMHXPSQRIY-UHFFFAOYSA-N
XLogP3.03
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile (CID 166812529) is 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile is CS(C)(C)CCOCn1c(C=O)nc2cc(OCC(F)F)c(C#N)cc21.
What is the InChIKey of 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile?
The InChIKey is BLJHHMHXPSQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O3S/c1-26(2,3)5-4-24-11-22-14-6-12(8-20)15(25-10-16(18)19)7-13(14)21-17(22)9-23/h6-7,9,16H,4-5,10-11H2,1-3H3.
What are the key properties of 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile?
6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile has a molecular weight of 385.44 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-difluoroethoxy)-2-formyl-3-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 166812529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).