10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate

C20H15NO7S — CID 70682553

IUPAC10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C20H15NO7S/c1-4-28-20(25)13-11-7-9(26-2)5-6-21(11)15-14(13)17(23)18-10(16(15)22)8-12(29-18)19(24)27-3/h5-8H,4H2,1-3H3
InChIKeyNCDVESKKGMTJDJ-UHFFFAOYSA-N
MW413.41 g/mol
LogP2.75
Rot. Bonds4

About 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate

10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70682553) has the molecular formula C20H15NO7S and a molecular weight of 413.41 g/mol. Its IUPAC name is 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70682553
Molecular FormulaC20H15NO7S
Molecular Weight413.41 g/mol
Exact Mass413.06
IUPAC Name10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C20H15NO7S/c1-4-28-20(25)13-11-7-9(26-2)5-6-21(11)15-14(13)17(23)18-10(16(15)22)8-12(29-18)19(24)27-3/h5-8H,4H2,1-3H3
InChIKeyNCDVESKKGMTJDJ-UHFFFAOYSA-N
XLogP2.75
TPSA100.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70682553) is 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.
What is the SMILES notation for 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is CCOC(=O)c1c2c(n3ccc(OC)cc13)C(=O)c1cc(C(=O)OC)sc1C2=O.
What is the InChIKey of 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is NCDVESKKGMTJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO7S/c1-4-28-20(25)13-11-7-9(26-2)5-6-21(11)15-14(13)17(23)18-10(16(15)22)8-12(29-18)19(24)27-3/h5-8H,4H2,1-3H3.
What are the key properties of 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 413.41 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70682553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).