ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

C21H21NO6S — CID 136832314

IUPACethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/[C@@H]1CCS(=O)(=O)C1)c(O)c1ccccc12
InChIInChI=1S/C21H21NO6S/c1-3-27-21(24)17-12(2)28-20-15-7-5-4-6-14(15)19(23)16(18(17)20)10-22-13-8-9-29(25,26)11-13/h4-7,10,13,23H,3,8-9,11H2,1-2H3/b22-10+/t13-/m1/s1
InChIKeyPYAHCANWMVTMGR-HKXVIOCSSA-N
MW415.47 g/mol
LogP3.38
Rot. Bonds4

About ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 136832314) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID136832314
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(/C=N/[C@@H]1CCS(=O)(=O)C1)c(O)c1ccccc12
InChIInChI=1S/C21H21NO6S/c1-3-27-21(24)17-12(2)28-20-15-7-5-4-6-14(15)19(23)16(18(17)20)10-22-13-8-9-29(25,26)11-13/h4-7,10,13,23H,3,8-9,11H2,1-2H3/b22-10+/t13-/m1/s1
InChIKeyPYAHCANWMVTMGR-HKXVIOCSSA-N
XLogP3.38
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-hydroxy-4-(3-imidazol-1-ylpropyliminomethyl)-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3537552
ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
CID 7838423
ethyl 4-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 3447351
ethyl 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 7157751
ethyl 5-hydroxy-2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzo[g][1]benzofuran-3-carboxylate
CID 3447353
ethyl 9-cycloheptyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 2353781
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
ethyl 9-cyclohexyl-4-methyl-3,11-dioxa-9-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),4,7(12),13,15-hexaene-5-carboxylate
CID 7157882
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581768
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 136832314) is ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(/C=N/[C@@H]1CCS(=O)(=O)C1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is PYAHCANWMVTMGR-HKXVIOCSSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-3-27-21(24)17-12(2)28-20-15-7-5-4-6-14(15)19(23)16(18(17)20)10-22-13-8-9-29(25,26)11-13/h4-7,10,13,23H,3,8-9,11H2,1-2H3/b22-10+/t13-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 136832314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).