ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate

C21H21NO6S — CID 7838423

IUPACethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1[C@H](/C=N/[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-2
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/h4-7,10,13,16H,3,8-9,11H2,1-2H3/b22-10+/t13-,16-/m0/s1
InChIKeyXZSVADALTKYFGB-PAJCBDTESA-N
MW415.47 g/mol
LogP2.97
Rot. Bonds4

About ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate

ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate (PubChem CID 7838423) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
PubChem CID7838423
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1[C@H](/C=N/[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-2
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/h4-7,10,13,16H,3,8-9,11H2,1-2H3/b22-10+/t13-,16-/m0/s1
InChIKeyXZSVADALTKYFGB-PAJCBDTESA-N
XLogP2.97
TPSA103.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 136832314
ethyl 2-[(1,3-dioxoinden-2-yl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 4156714
N-[(3R)-1,1-dioxothiolan-3-yl]-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 27307489
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
2-[(1,1-dioxothiolan-3-yl)iminomethyl]phenol
CID 5150731
N-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-methylfuran-2-yl)methanimine
CID 27309079
ethyl 4-hydroxy-5-methyl-2-phenylfuran-3-carboxylate
CID 117059608
ethyl 2-[(E)-(1,3-dioxoinden-2-yl)methylideneamino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 21157509
(4S)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-fluorophenyl)-4H-isoquinoline-1,3-dione
CID 7640296
ethyl 2-(1,3-dioxoinden-2-yl)acetate
CID 13130488
ethyl 2-methyl-4,9-dioxofuro[3,2-g]quinoline-3-carboxylate
CID 14895315
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate (CID 7838423) is ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1[C@H](/C=N/[C@H]1CCS(=O)(=O)C1)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate?
The InChIKey is XZSVADALTKYFGB-PAJCBDTESA-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/h4-7,10,13,16H,3,8-9,11H2,1-2H3/b22-10+/t13-,16-/m0/s1.
What are the key properties of ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate?
ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[[(3S)-1,1-dioxothiolan-3-yl]iminomethyl]-2-methyl-5-oxo-4H-benzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 7838423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).