[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane

C24H21FN4OS2 — CID 177000699

IUPAC[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)c2cccs2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H21FN4OS2/c1-14(2)23-22(15-6-8-17(25)9-7-15)18-11-16-13-26-28-20(16)12-19(18)24(27-23)29-32(3,30)21-5-4-10-31-21/h4-14H,1-3H3,(H,26,28)
InChIKeyZKCGCLOSTBJUTR-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.89
Rot. Bonds4

About [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane

[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane (PubChem CID 177000699) has the molecular formula C24H21FN4OS2 and a molecular weight of 464.59 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane
PubChem CID177000699
Molecular FormulaC24H21FN4OS2
Molecular Weight464.59 g/mol
Exact Mass464.11
IUPAC Name[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane
SMILESCC(C)c1nc(N=S(C)(=O)c2cccs2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
InChIInChI=1S/C24H21FN4OS2/c1-14(2)23-22(15-6-8-17(25)9-7-15)18-11-16-13-26-28-20(16)12-19(18)24(27-23)29-32(3,30)21-5-4-10-31-21/h4-14H,1-3H3,(H,26,28)
InChIKeyZKCGCLOSTBJUTR-UHFFFAOYSA-N
XLogP6.89
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane?
The IUPAC name of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane (CID 177000699) is [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane.
What is the SMILES notation for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane?
The canonical SMILES for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane is CC(C)c1nc(N=S(C)(=O)c2cccs2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane?
The InChIKey is ZKCGCLOSTBJUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS2/c1-14(2)23-22(15-6-8-17(25)9-7-15)18-11-16-13-26-28-20(16)12-19(18)24(27-23)29-32(3,30)21-5-4-10-31-21/h4-14H,1-3H3,(H,26,28).
What are the key properties of [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane?
[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane has a molecular weight of 464.59 g/mol, XLogP of 6.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]imino-methyl-oxo-thiophen-2-yl-λ6-sulfane is sourced from PubChem (CID 177000699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).