4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one

C22H22N2O4S — CID 136700653

IUPAC4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCc1ccccc1-n1c(O)c(/C=N/[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C22H22N2O4S/c1-2-15-7-3-6-10-20(15)24-21(25)18-9-5-4-8-17(18)19(22(24)26)13-23-16-11-12-29(27,28)14-16/h3-10,13,16,26H,2,11-12,14H2,1H3/b23-13+/t16-/m1/s1
InChIKeyMTUMIWUZQANXQK-DXRSZSRVSA-N
MW410.50 g/mol
LogP2.86
Rot. Bonds4

About 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one

4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one (PubChem CID 136700653) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
PubChem CID136700653
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one
SMILESCCc1ccccc1-n1c(O)c(/C=N/[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O
InChIInChI=1S/C22H22N2O4S/c1-2-15-7-3-6-10-20(15)24-21(25)18-9-5-4-8-17(18)19(22(24)26)13-23-16-11-12-29(27,28)14-16/h3-10,13,16,26H,2,11-12,14H2,1H3/b23-13+/t16-/m1/s1
InChIKeyMTUMIWUZQANXQK-DXRSZSRVSA-N
XLogP2.86
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one?
The IUPAC name of 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one (CID 136700653) is 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one is CCc1ccccc1-n1c(O)c(/C=N/[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O.
What is the InChIKey of 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one?
The InChIKey is MTUMIWUZQANXQK-DXRSZSRVSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-2-15-7-3-6-10-20(15)24-21(25)18-9-5-4-8-17(18)19(22(24)26)13-23-16-11-12-29(27,28)14-16/h3-10,13,16,26H,2,11-12,14H2,1H3/b23-13+/t16-/m1/s1.
What are the key properties of 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one?
4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one has a molecular weight of 410.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(2-ethylphenyl)-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 136700653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).