2-(2-oxooxolan-3-yl)ethyl 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

C26H23ClFNO8S2 — CID 90695278

IUPAC2-(2-oxooxolan-3-yl)ethyl 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)OCCC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C26H23ClFNO8S2/c1-14-21(26(31)37-12-10-15-9-11-36-25(15)30)23(22-16(27)5-4-6-17(22)28)24-18(29-14)13-38(32,33)19-7-2-3-8-20(19)39(24,34)35/h2-8,15,21,23H,9-13H2,1H3
InChIKeyIRWMHDCGXBGHED-UHFFFAOYSA-N
MW596.05 g/mol
LogP3.62
Rot. Bonds5

About 2-(2-oxooxolan-3-yl)ethyl 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-(2-oxooxolan-3-yl)ethyl 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 90695278) has the molecular formula C26H23ClFNO8S2 and a molecular weight of 596.05 g/mol. Its IUPAC name is 2-(2-oxooxolan-3-yl)ethyl 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 Name2-(2-oxooxolan-3-yl)ethyl 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 CID90695278
Molecular FormulaC26H23ClFNO8S2
Molecular Weight596.05 g/mol
Exact Mass595.05
IUPAC Name2-(2-oxooxolan-3-yl)ethyl 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)OCCC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C26H23ClFNO8S2/c1-14-21(26(31)37-12-10-15-9-11-36-25(15)30)23(22-16(27)5-4-6-17(22)28)24-18(29-14)13-38(32,33)19-7-2-3-8-20(19)39(24,34)35/h2-8,15,21,23H,9-13H2,1H3
InChIKeyIRWMHDCGXBGHED-UHFFFAOYSA-N
XLogP3.62
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.05
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(2-oxooxolan-3-yl)ethyl 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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxooxolan-3-yl)ethyl 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-(2-oxooxolan-3-yl)ethyl 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 90695278) is 2-(2-oxooxolan-3-yl)ethyl 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-(2-oxooxolan-3-yl)ethyl 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-(2-oxooxolan-3-yl)ethyl 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)OCCC1CCOC1=O)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-(2-oxooxolan-3-yl)ethyl 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 IRWMHDCGXBGHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO8S2/c1-14-21(26(31)37-12-10-15-9-11-36-25(15)30)23(22-16(27)5-4-6-17(22)28)24-18(29-14)13-38(32,33)19-7-2-3-8-20(19)39(24,34)35/h2-8,15,21,23H,9-13H2,1H3.
What are the key properties of 2-(2-oxooxolan-3-yl)ethyl 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-(2-oxooxolan-3-yl)ethyl 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 596.05 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxooxolan-3-yl)ethyl 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 90695278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).