(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

C24H19ClFNO8S2 — CID 90936009

IUPAC(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C24H19ClFNO8S2/c1-12-19(24(29)35-16-9-10-34-23(16)28)21(20-13(25)5-4-6-14(20)26)22-15(27-12)11-36(30,31)17-7-2-3-8-18(17)37(22,32)33/h2-8,16,19,21H,9-11H2,1H3
InChIKeyHVJRDCWOZUCVFI-UHFFFAOYSA-N
MW568.00 g/mol
LogP2.98
Rot. Bonds3

About (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (PubChem CID 90936009) has the molecular formula C24H19ClFNO8S2 and a molecular weight of 568.00 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
PubChem CID90936009
Molecular FormulaC24H19ClFNO8S2
Molecular Weight568.00 g/mol
Exact Mass567.02
IUPAC Name(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C24H19ClFNO8S2/c1-12-19(24(29)35-16-9-10-34-23(16)28)21(20-13(25)5-4-6-14(20)26)22-15(27-12)11-36(30,31)17-7-2-3-8-18(17)37(22,32)33/h2-8,16,19,21H,9-11H2,1H3
InChIKeyHVJRDCWOZUCVFI-UHFFFAOYSA-N
XLogP2.98
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.00
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate 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 (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The IUPAC name of (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (CID 90936009) is (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.
What is the SMILES notation for (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The canonical SMILES for (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is CC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The InChIKey is HVJRDCWOZUCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFNO8S2/c1-12-19(24(29)35-16-9-10-34-23(16)28)21(20-13(25)5-4-6-14(20)26)22-15(27-12)11-36(30,31)17-7-2-3-8-18(17)37(22,32)33/h2-8,16,19,21H,9-11H2,1H3.
What are the key properties of (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
(2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate has a molecular weight of 568.00 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 90936009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).