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

C19H12BrNO6S — CID 70686787

IUPAC10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H12BrNO6S/c1-3-27-19(25)12-10-5-4-8(20)7-21(10)14-13(12)16(23)17-9(15(14)22)6-11(28-17)18(24)26-2/h4-7H,3H2,1-2H3
InChIKeyQDELMDVESUFDPA-UHFFFAOYSA-N
MW462.28 g/mol
LogP3.50
Rot. Bonds3

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

10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70686787) has the molecular formula C19H12BrNO6S and a molecular weight of 462.28 g/mol. Its IUPAC name is 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70686787
Molecular FormulaC19H12BrNO6S
Molecular Weight462.28 g/mol
Exact Mass460.96
IUPAC Name10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H12BrNO6S/c1-3-27-19(25)12-10-5-4-8(20)7-21(10)14-13(12)16(23)17-9(15(14)22)6-11(28-17)18(24)26-2/h4-7H,3H2,1-2H3
InChIKeyQDELMDVESUFDPA-UHFFFAOYSA-N
XLogP3.50
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-O-ethyl 2-O-methyl 7-bromo-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 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70686787) is 10-O-ethyl 2-O-methyl 7-bromo-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-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is CCOC(=O)c1c2c(n3cc(Br)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O.
What is the InChIKey of 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is QDELMDVESUFDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrNO6S/c1-3-27-19(25)12-10-5-4-8(20)7-21(10)14-13(12)16(23)17-9(15(14)22)6-11(28-17)18(24)26-2/h4-7H,3H2,1-2H3.
What are the key properties of 10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
10-O-ethyl 2-O-methyl 7-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 462.28 g/mol, XLogP of 3.50, 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-bromo-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70686787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).