[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite

C24H16FN5OS — CID 142077074

IUPAC[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite
SMILESOCc1cccc2[nH]c(-c3nn(SF)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C24H16FN5OS/c25-32-30-21-9-8-14(19-12-26-11-15-4-1-2-6-17(15)19)10-18(21)23(29-30)24-27-20-7-3-5-16(13-31)22(20)28-24/h1-12,31H,13H2,(H,27,28)
InChIKeyLSLTZLBGEOWWJO-UHFFFAOYSA-N
MW441.49 g/mol
LogP5.67
Rot. Bonds4

About [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite

[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite (PubChem CID 142077074) has the molecular formula C24H16FN5OS and a molecular weight of 441.49 g/mol. Its IUPAC name is [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite
PubChem CID142077074
Molecular FormulaC24H16FN5OS
Molecular Weight441.49 g/mol
Exact Mass441.11
IUPAC Name[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite
SMILESOCc1cccc2[nH]c(-c3nn(SF)c4ccc(-c5cncc6ccccc56)cc34)nc12
InChIInChI=1S/C24H16FN5OS/c25-32-30-21-9-8-14(19-12-26-11-15-4-1-2-6-17(15)19)10-18(21)23(29-30)24-27-20-7-3-5-16(13-31)22(20)28-24/h1-12,31H,13H2,(H,27,28)
InChIKeyLSLTZLBGEOWWJO-UHFFFAOYSA-N
XLogP5.67
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite?
The IUPAC name of [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite (CID 142077074) is [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite.
What is the SMILES notation for [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite?
The canonical SMILES for [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite is OCc1cccc2[nH]c(-c3nn(SF)c4ccc(-c5cncc6ccccc56)cc34)nc12.
What is the InChIKey of [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite?
The InChIKey is LSLTZLBGEOWWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FN5OS/c25-32-30-21-9-8-14(19-12-26-11-15-4-1-2-6-17(15)19)10-18(21)23(29-30)24-27-20-7-3-5-16(13-31)22(20)28-24/h1-12,31H,13H2,(H,27,28).
What are the key properties of [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite?
[3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite has a molecular weight of 441.49 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(hydroxymethyl)-1H-benzimidazol-2-yl]-5-isoquinolin-4-ylindazol-1-yl] thiohypofluorite is sourced from PubChem (CID 142077074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).