10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate

C20H15NO6S — CID 70688868

IUPAC10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C20H15NO6S/c1-4-27-20(25)13-11-6-5-9(2)8-21(11)15-14(13)17(23)18-10(16(15)22)7-12(28-18)19(24)26-3/h5-8H,4H2,1-3H3
InChIKeyRVTRKWSFNMRVNE-UHFFFAOYSA-N
MW397.41 g/mol
LogP3.05
Rot. Bonds3

About 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate

10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70688868) has the molecular formula C20H15NO6S and a molecular weight of 397.41 g/mol. Its IUPAC name is 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70688868
Molecular FormulaC20H15NO6S
Molecular Weight397.41 g/mol
Exact Mass397.06
IUPAC Name10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C20H15NO6S/c1-4-27-20(25)13-11-6-5-9(2)8-21(11)15-14(13)17(23)18-10(16(15)22)7-12(28-18)19(24)26-3/h5-8H,4H2,1-3H3
InChIKeyRVTRKWSFNMRVNE-UHFFFAOYSA-N
XLogP3.05
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70688868) is 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.
What is the SMILES notation for 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is CCOC(=O)c1c2c(n3cc(C)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O.
What is the InChIKey of 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is RVTRKWSFNMRVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6S/c1-4-27-20(25)13-11-6-5-9(2)8-21(11)15-14(13)17(23)18-10(16(15)22)7-12(28-18)19(24)26-3/h5-8H,4H2,1-3H3.
What are the key properties of 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 397.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-ethyl 2-O-methyl 7-methyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70688868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).