[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate

C22H25ClFNO8S2 — CID 91538900

IUPAC[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCC(=O)OC(C)(C)C)S(=O)(=O)CCS(=O)(=O)C2
InChIInChI=1S/C22H25ClFNO8S2/c1-12-17(21(27)32-10-16(26)33-22(2,3)4)19(18-13(23)6-5-7-14(18)24)20-15(25-12)11-34(28,29)8-9-35(20,30)31/h5-7,17,19H,8-11H2,1-4H3
InChIKeyPHLFPEDITZQOMD-UHFFFAOYSA-N
MW550.03 g/mol
LogP2.59
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate (PubChem CID 91538900) has the molecular formula C22H25ClFNO8S2 and a molecular weight of 550.03 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
PubChem CID91538900
Molecular FormulaC22H25ClFNO8S2
Molecular Weight550.03 g/mol
Exact Mass549.07
IUPAC Name[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCC(=O)OC(C)(C)C)S(=O)(=O)CCS(=O)(=O)C2
InChIInChI=1S/C22H25ClFNO8S2/c1-12-17(21(27)32-10-16(26)33-22(2,3)4)19(18-13(23)6-5-7-14(18)24)20-15(25-12)11-34(28,29)8-9-35(20,30)31/h5-7,17,19H,8-11H2,1-4H3
InChIKeyPHLFPEDITZQOMD-UHFFFAOYSA-N
XLogP2.59
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,6,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
CID 12069368
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
3-hydroxypropyl 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 90730677
2-(10-phenyldecanoyloxy)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 90915905
2-(7-phenylheptanoyloxy)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 90929144
(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
(2-oxo-2-phenylmethoxyethyl) 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,9,9a-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate
CID 90938053
2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
CID 90992647
2-(2-phenylacetyl)oxyethyl 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 90992896
2-(cyclohexanecarbonyloxy)ethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
CID 90998424
2-hydroxyethyl 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 91101230
2-hydroxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,8,9-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
CID 91120957

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate (CID 91538900) is [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate is CC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCC(=O)OC(C)(C)C)S(=O)(=O)CCS(=O)(=O)C2.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
The InChIKey is PHLFPEDITZQOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO8S2/c1-12-17(21(27)32-10-16(26)33-22(2,3)4)19(18-13(23)6-5-7-14(18)24)20-15(25-12)11-34(28,29)8-9-35(20,30)31/h5-7,17,19H,8-11H2,1-4H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate?
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate has a molecular weight of 550.03 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1,4,4-tetraoxo-3,5,8,9-tetrahydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carboxylate is sourced from PubChem (CID 91538900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).