N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine

C18H16FN3O2S — CID 166183726

IUPACN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCSCc2ccccc2F)c2ccncc12
InChIInChI=1S/C18H16FN3O2S/c19-16-4-2-1-3-13(16)12-25-10-9-21-17-5-6-18(22(23)24)15-11-20-8-7-14(15)17/h1-8,11,21H,9-10,12H2
InChIKeyUJWJBMYBTAGMBM-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.63
Rot. Bonds7

About N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine (PubChem CID 166183726) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine
PubChem CID166183726
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine
SMILESO=[N+]([O-])c1ccc(NCCSCc2ccccc2F)c2ccncc12
InChIInChI=1S/C18H16FN3O2S/c19-16-4-2-1-3-13(16)12-25-10-9-21-17-5-6-18(22(23)24)15-11-20-8-7-14(15)17/h1-8,11,21H,9-10,12H2
InChIKeyUJWJBMYBTAGMBM-UHFFFAOYSA-N
XLogP4.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluorophenyl)methyl]-8-nitroisoquinolin-5-amine
CID 26452304
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-8-nitroisoquinolin-5-amine
CID 133314865
N-[(2-fluorophenyl)methyl]-3-nitropyridin-4-amine
CID 10332195
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine (CID 166183726) is N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine is O=[N+]([O-])c1ccc(NCCSCc2ccccc2F)c2ccncc12.
What is the InChIKey of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is UJWJBMYBTAGMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c19-16-4-2-1-3-13(16)12-25-10-9-21-17-5-6-18(22(23)24)15-11-20-8-7-14(15)17/h1-8,11,21H,9-10,12H2.
What are the key properties of N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine?
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 357.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 166183726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).