3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline

C23H19N2O3S- — CID 123331490

IUPAC3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline
SMILESCCc1cc2cccc(-c3cccc(NS(=O)[O-])c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-2-19-15-17-9-7-13-21(16-8-6-10-18(14-16)24-29(27)28)22(17)23(26)25(19)20-11-4-3-5-12-20/h3-15,24H,2H2,1H3,(H,27,28)/p-1
InChIKeyIUPAIYNTEVQAEP-UHFFFAOYSA-M
MW403.48 g/mol
LogP4.43
Rot. Bonds5

About 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline

3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline (PubChem CID 123331490) has the molecular formula C23H19N2O3S- and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline.

Molecular Properties

Compound Name3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline
PubChem CID123331490
Molecular FormulaC23H19N2O3S-
Molecular Weight403.48 g/mol
Exact Mass403.11
IUPAC Name3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline
SMILESCCc1cc2cccc(-c3cccc(NS(=O)[O-])c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-2-19-15-17-9-7-13-21(16-8-6-10-18(14-16)24-29(27)28)22(17)23(26)25(19)20-11-4-3-5-12-20/h3-15,24H,2H2,1H3,(H,27,28)/p-1
InChIKeyIUPAIYNTEVQAEP-UHFFFAOYSA-M
XLogP4.43
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-chlorophenyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 71291771
8-[3-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144514912
3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one
CID 144543781
1-phenyl-3-(sulfinatoamino)benzene
CID 57143520
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
8-[4-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one;[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 144514925

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline?
The IUPAC name of 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline (CID 123331490) is 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline.
What is the SMILES notation for 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline?
The canonical SMILES for 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline is CCc1cc2cccc(-c3cccc(NS(=O)[O-])c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline?
The InChIKey is IUPAIYNTEVQAEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O3S/c1-2-19-15-17-9-7-13-21(16-8-6-10-18(14-16)24-29(27)28)22(17)23(26)25(19)20-11-4-3-5-12-20/h3-15,24H,2H2,1H3,(H,27,28)/p-1.
What are the key properties of 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline?
3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline has a molecular weight of 403.48 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline is sourced from PubChem (CID 123331490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).