1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone

C23H18NO2S+ — CID 139739608

IUPAC1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1Oc1ccccc1S)c1ccccc1
InChIInChI=1S/C23H17NO2S/c25-20(18-9-2-1-3-10-18)16-24-15-14-17-8-4-5-11-19(17)23(24)26-21-12-6-7-13-22(21)27/h1-15H,16H2/p+1
InChIKeyCVPDXLAFAVKCKE-UHFFFAOYSA-O
MW372.47 g/mol
LogP5.09
Rot. Bonds5

About 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone

1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone (PubChem CID 139739608) has the molecular formula C23H18NO2S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
PubChem CID139739608
Molecular FormulaC23H18NO2S+
Molecular Weight372.47 g/mol
Exact Mass372.11
IUPAC Name1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1Oc1ccccc1S)c1ccccc1
InChIInChI=1S/C23H17NO2S/c25-20(18-9-2-1-3-10-18)16-24-15-14-17-8-4-5-11-19(17)23(24)26-21-12-6-7-13-22(21)27/h1-15H,16H2/p+1
InChIKeyCVPDXLAFAVKCKE-UHFFFAOYSA-O
XLogP5.09
TPSA30.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone?
The IUPAC name of 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone (CID 139739608) is 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone is O=C(C[n+]1ccc2ccccc2c1Oc1ccccc1S)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone?
The InChIKey is CVPDXLAFAVKCKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17NO2S/c25-20(18-9-2-1-3-10-18)16-24-15-14-17-8-4-5-11-19(17)23(24)26-21-12-6-7-13-22(21)27/h1-15H,16H2/p+1.
What are the key properties of 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone?
1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone has a molecular weight of 372.47 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[1-(2-sulfanylphenoxy)isoquinolin-2-ium-2-yl]ethanone is sourced from PubChem (CID 139739608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).