2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole

C18H16F4N4O3S — CID 166928437

IUPAC2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCS(=O)c1c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(F)O4)nc(C2CC2)n1C
InChIInChI=1S/C18H16F4N4O3S/c1-3-30(27)16-13(25-15(26(16)2)8-4-5-8)14-23-9-6-11-12(7-10(9)24-14)29-18(21,22)17(19,20)28-11/h6-8H,3-5H2,1-2H3,(H,23,24)
InChIKeyPGWOLFOMBFXBAR-UHFFFAOYSA-N
MW444.41 g/mol
LogP3.93
Rot. Bonds4

About 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole

2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole (PubChem CID 166928437) has the molecular formula C18H16F4N4O3S and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole.

Molecular Properties

Compound Name2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole
PubChem CID166928437
Molecular FormulaC18H16F4N4O3S
Molecular Weight444.41 g/mol
Exact Mass444.09
IUPAC Name2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole
SMILESCCS(=O)c1c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(F)O4)nc(C2CC2)n1C
InChIInChI=1S/C18H16F4N4O3S/c1-3-30(27)16-13(25-15(26(16)2)8-4-5-8)14-23-9-6-11-12(7-10(9)24-14)29-18(21,22)17(19,20)28-11/h6-8H,3-5H2,1-2H3,(H,23,24)
InChIKeyPGWOLFOMBFXBAR-UHFFFAOYSA-N
XLogP3.93
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-ethylsulfinyl-2-(4-fluorophenyl)-1-methylimidazol-4-yl]-6,6,7,7-tetrafluoro-3-methyl-[1,4]dioxino[2,3-f]benzimidazole
CID 166928885
4-chloro-2-[(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfinylmethyl]-N,N-dimethylaniline
CID 54554595
2,2-difluoro-6-propan-2-yl-5H-[1,3]dioxolo[4,5-f]benzimidazole
CID 134462988
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclohexanecarboxamide
CID 72720604
6-chloro-6,7,7-trifluoro-2-(trifluoromethyl)-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 14011580
3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole
CID 146290094
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide
CID 118117740
2-bromo-3-ethyl-6,6,7,7-tetrafluoro-[1,4]dioxino[2,3-f]benzimidazole
CID 20675417
5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole
CID 146290104
2-(1,3-dimethylpyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 103849870
3-cyclopropyl-5-[(R)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole
CID 96806804
3-cyclopropyl-5-[(S)-[(1S)-1-(4-fluorophenyl)propyl]sulfinyl]-4-methyl-1,2,4-triazole
CID 96806807

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The IUPAC name of 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole (CID 166928437) is 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole.
What is the SMILES notation for 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The canonical SMILES for 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole is CCS(=O)c1c(-c2nc3cc4c(cc3[nH]2)OC(F)(F)C(F)(F)O4)nc(C2CC2)n1C.
What is the InChIKey of 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole?
The InChIKey is PGWOLFOMBFXBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N4O3S/c1-3-30(27)16-13(25-15(26(16)2)8-4-5-8)14-23-9-6-11-12(7-10(9)24-14)29-18(21,22)17(19,20)28-11/h6-8H,3-5H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole?
2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole has a molecular weight of 444.41 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-5-ethylsulfinyl-1-methylimidazol-4-yl)-6,6,7,7-tetrafluoro-1H-[1,4]dioxino[2,3-f]benzimidazole is sourced from PubChem (CID 166928437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).