S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine

C28H24N4OS — CID 144706431

IUPACS-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine
SMILESNSc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C28H24N4OS/c29-34-24-16-22(18-30-19-24)26-17-21-10-7-13-25(20-8-3-1-4-9-20)27(21)28(32-26)31-14-15-33-23-11-5-2-6-12-23/h1-13,16-19H,14-15,29H2,(H,31,32)
InChIKeyQULSZRUUSAKTNH-UHFFFAOYSA-N
MW464.59 g/mol
LogP6.42
Rot. Bonds8

About S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine

S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine (PubChem CID 144706431) has the molecular formula C28H24N4OS and a molecular weight of 464.59 g/mol. Its IUPAC name is S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine
PubChem CID144706431
Molecular FormulaC28H24N4OS
Molecular Weight464.59 g/mol
Exact Mass464.17
IUPAC NameS-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine
SMILESNSc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCCOc3ccccc3)n2)c1
InChIInChI=1S/C28H24N4OS/c29-34-24-16-22(18-30-19-24)26-17-21-10-7-13-25(20-8-3-1-4-9-20)27(21)28(32-26)31-14-15-33-23-11-5-2-6-12-23/h1-13,16-19H,14-15,29H2,(H,31,32)
InChIKeyQULSZRUUSAKTNH-UHFFFAOYSA-N
XLogP6.42
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide
CID 118659365
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 157179339
4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
CID 118659367
2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425213
N-ethyl-3-methyl-8-phenylisoquinolin-1-amine
CID 123954183
3,5-dichloro-6-hydrazinyl-N-(2-phenoxyethyl)pyridin-2-amine
CID 102761875
6-chloro-N-(2-phenoxyethyl)pyrazin-2-amine
CID 11630185
3-N-ethyl-5-N-(2-phenoxyethyl)pyridine-3,5-diamine
CID 104533858
6-hydrazinyl-N-(3-phenoxypropyl)pyrazin-2-amine
CID 80918884
6-methyl-N-[2-(2-phenylphenoxy)ethyl]pyrazin-2-amine
CID 133468807
6-hydrazinyl-2,5-dimethyl-N-(2-phenoxyethyl)pyrimidin-4-amine
CID 80900531
4-N-(2-phenoxyethyl)quinazoline-2,4-diamine
CID 80791774

Frequently Asked Questions

What is the IUPAC name of S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine?
The IUPAC name of S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine (CID 144706431) is S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine.
What is the SMILES notation for S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine?
The canonical SMILES for S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine is NSc1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCCOc3ccccc3)n2)c1.
What is the InChIKey of S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine?
The InChIKey is QULSZRUUSAKTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4OS/c29-34-24-16-22(18-30-19-24)26-17-21-10-7-13-25(20-8-3-1-4-9-20)27(21)28(32-26)31-14-15-33-23-11-5-2-6-12-23/h1-13,16-19H,14-15,29H2,(H,31,32).
What are the key properties of S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine?
S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine has a molecular weight of 464.59 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[1-(2-phenoxyethylamino)-8-phenylisoquinolin-3-yl]-3-pyridinyl]thiohydroxylamine is sourced from PubChem (CID 144706431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).