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

C19H12FNO6S — CID 70684640

IUPAC10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(F)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H12FNO6S/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
InChIKeyMRHLFZMFDMSATB-UHFFFAOYSA-N
MW401.37 g/mol
LogP2.88
Rot. Bonds3

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

10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (PubChem CID 70684640) has the molecular formula C19H12FNO6S and a molecular weight of 401.37 g/mol. Its IUPAC name is 10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate.

Molecular Properties

Compound Name10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
PubChem CID70684640
Molecular FormulaC19H12FNO6S
Molecular Weight401.37 g/mol
Exact Mass401.04
IUPAC Name10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
SMILESCCOC(=O)c1c2c(n3cc(F)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O
InChIInChI=1S/C19H12FNO6S/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
InChIKeyMRHLFZMFDMSATB-UHFFFAOYSA-N
XLogP2.88
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 52.88
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-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate with MolForge

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Related Compounds

6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
Dimethyl 3-benzoyl-1,2-indolizinedicarboxylate
CID 820872
Diethyl 3-benzoylindolizine-1,2-dicarboxylate
CID 53305558
Ethyl 7-acetyl-3-(2-thienylcarbonyl)-1-indolizinecarboxylate
CID 852119
Ethyl 10-fluoro-5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 44567520
Ethyl 3-methyl-6,11-dioxonaphtho[2,3-b]indolizine-12-carboxylate
CID 4601848
Ethyl 2-nitro-4,9-dioxothieno[2,3-g]quinoline-8-carboxylate
CID 141334316
Ethyl 2,3-dimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate
CID 13896892
Ethyl 2,3,7-trimethyl-1,4-dioxopyrido[1,2-a]indole-10-carboxylate
CID 57391818
Methyl 10-acetyl-7-ethyl-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
CID 70682551
Methyl 10-acetyl-7-chloro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2-carboxylate
CID 70682552
10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70682553

Frequently Asked Questions

What is the IUPAC name of 10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The IUPAC name of 10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate (CID 70684640) is 10-O-ethyl 2-O-methyl 7-fluoro-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-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The canonical SMILES for 10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is CCOC(=O)c1c2c(n3cc(F)ccc13)C(=O)c1cc(C(=O)OC)sc1C2=O.
What is the InChIKey of 10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
The InChIKey is MRHLFZMFDMSATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FNO6S/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-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate?
10-O-ethyl 2-O-methyl 7-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate has a molecular weight of 401.37 g/mol, XLogP of 2.88, 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-fluoro-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate is sourced from PubChem (CID 70684640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).