5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline

C19H14N4O2S — CID 18194866

IUPAC5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c2ccncc12
InChIInChI=1S/C19H14N4O2S/c24-23(25)17-6-7-18(15-8-9-20-12-16(15)17)26-19-21-10-11-22(19)13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYOZHCILPGZDPHI-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.54
Rot. Bonds5

About 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline

5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline (PubChem CID 18194866) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline.

Molecular Properties

Compound Name5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
PubChem CID18194866
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
SMILESO=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c2ccncc12
InChIInChI=1S/C19H14N4O2S/c24-23(25)17-6-7-18(15-8-9-20-12-16(15)17)26-19-21-10-11-22(19)13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyYOZHCILPGZDPHI-UHFFFAOYSA-N
XLogP4.54
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
3-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133369737
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
8-nitro-5-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]isoquinoline
CID 55378004
5-(2-bromopropyl)-8-nitroisoquinoline
CID 63202876

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline?
The IUPAC name of 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline (CID 18194866) is 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline.
What is the SMILES notation for 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline?
The canonical SMILES for 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline is O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)c2ccncc12.
What is the InChIKey of 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline?
The InChIKey is YOZHCILPGZDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c24-23(25)17-6-7-18(15-8-9-20-12-16(15)17)26-19-21-10-11-22(19)13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline?
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline has a molecular weight of 362.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline is sourced from PubChem (CID 18194866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).