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

C18H11NO6S — CID 70686786

IUPACdimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(=O)OC)c3ccccn3c1C2=O
InChIInChI=1S/C18H11NO6S/c1-24-17(22)10-7-8-14(20)13-12(15(21)16(8)26-10)11(18(23)25-2)9-5-3-4-6-19(9)13/h3-7H,1-2H3
InChIKeyXRKBYNCCDONEGH-UHFFFAOYSA-N
MW369.35 g/mol
LogP2.35
Rot. Bonds2

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

dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70686786) has the molecular formula C18H11NO6S and a molecular weight of 369.35 g/mol. Its IUPAC name is dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70686786
Molecular FormulaC18H11NO6S
Molecular Weight369.35 g/mol
Exact Mass369.03
IUPAC Namedimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)c1c(C(=O)OC)c3ccccn3c1C2=O
InChIInChI=1S/C18H11NO6S/c1-24-17(22)10-7-8-14(20)13-12(15(21)16(8)26-10)11(18(23)25-2)9-5-3-4-6-19(9)13/h3-7H,1-2H3
InChIKeyXRKBYNCCDONEGH-UHFFFAOYSA-N
XLogP2.35
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70686786) is dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.
What is the SMILES notation for dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is COC(=O)c1cc2c(s1)C(=O)c1c(C(=O)OC)c3ccccn3c1C2=O.
What is the InChIKey of dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is XRKBYNCCDONEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO6S/c1-24-17(22)10-7-8-14(20)13-12(15(21)16(8)26-10)11(18(23)25-2)9-5-3-4-6-19(9)13/h3-7H,1-2H3.
What are the key properties of dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 369.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70686786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).