(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

C25H23ClFNO8S2 — CID 90938053

IUPAC(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
SMILESCC1=C(C(=O)OCC(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)C2C(=N1)CS(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C25H23ClFNO8S2/c1-15-21(25(30)36-13-20(29)35-12-16-6-3-2-4-7-16)23(22-17(26)8-5-9-18(22)27)24-19(28-15)14-37(31,32)10-11-38(24,33)34/h2-9,23-24H,10-14H2,1H3
InChIKeyCRXFAINXFQQZIZ-UHFFFAOYSA-N
MW584.04 g/mol
LogP2.79
Rot. Bonds6

About (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

(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 (PubChem CID 90938053) has the molecular formula C25H23ClFNO8S2 and a molecular weight of 584.04 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90938053
Molecular FormulaC25H23ClFNO8S2
Molecular Weight584.04 g/mol
Exact Mass583.05
IUPAC Name(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
SMILESCC1=C(C(=O)OCC(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)C2C(=N1)CS(=O)(=O)CCS2(=O)=O
InChIInChI=1S/C25H23ClFNO8S2/c1-15-21(25(30)36-13-20(29)35-12-16-6-3-2-4-7-16)23(22-17(26)8-5-9-18(22)27)24-19(28-15)14-37(31,32)10-11-38(24,33)34/h2-9,23-24H,10-14H2,1H3
InChIKeyCRXFAINXFQQZIZ-UHFFFAOYSA-N
XLogP2.79
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.04
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C(=O)OCC(=O)OCc2ccccc2)C(c2c(F)cccc2Cl)C2C(=N1)CS(=O)(=O)CCS2(=O)=O.
What is the InChIKey of (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?
The InChIKey is CRXFAINXFQQZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO8S2/c1-15-21(25(30)36-13-20(29)35-12-16-6-3-2-4-7-16)23(22-17(26)8-5-9-18(22)27)24-19(28-15)14-37(31,32)10-11-38(24,33)34/h2-9,23-24H,10-14H2,1H3.
What are the key properties of (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?
(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 has a molecular weight of 584.04 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90938053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).