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

C19H13NO6S — CID 70697180

IUPAC10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3ccccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H13NO6S/c1-3-26-19(24)12-10-6-4-5-7-20(10)14-13(12)16(22)17-9(15(14)21)8-11(27-17)18(23)25-2/h4-8H,3H2,1-2H3
InChIKeyYPAPCBVMUWXBRS-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.74
Rot. Bonds3

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

10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70697180) has the molecular formula C19H13NO6S and a molecular weight of 383.38 g/mol. Its IUPAC name is 10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70697180
Molecular FormulaC19H13NO6S
Molecular Weight383.38 g/mol
Exact Mass383.05
IUPAC Name10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3ccccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H13NO6S/c1-3-26-19(24)12-10-6-4-5-7-20(10)14-13(12)16(22)17-9(15(14)21)8-11(27-17)18(23)25-2/h4-8H,3H2,1-2H3
InChIKeyYPAPCBVMUWXBRS-UHFFFAOYSA-N
XLogP2.74
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.74
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 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70697180) is 10-O-ethyl 2-O-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 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is CCOC(=O)c1c2c(n3ccccc13)C(=O)c1cc(C(=O)OC)sc1C2=O.
What is the InChIKey of 10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is YPAPCBVMUWXBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO6S/c1-3-26-19(24)12-10-6-4-5-7-20(10)14-13(12)16(22)17-9(15(14)21)8-11(27-17)18(23)25-2/h4-8H,3H2,1-2H3.
What are the key properties of 10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
10-O-ethyl 2-O-methyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 383.38 g/mol, XLogP of 2.74, 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 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70697180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).