3-benzoyloxypropyl 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

C26H25ClFNO8S2 — CID 10232349

IUPAC3-benzoyloxypropyl 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
SMILESCC1=C(C(=O)OCCCOC(=O)c2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C26H25ClFNO8S2/c1-16-21(26(31)37-12-6-11-36-25(30)17-7-3-2-4-8-17)23(22-18(27)9-5-10-19(22)28)24-20(29-16)15-38(32,33)13-14-39(24,34)35/h2-5,7-10,23,29H,6,11-15H2,1H3
InChIKeyYMZIHGPPFYWMRZ-UHFFFAOYSA-N
MW598.07 g/mol
LogP3.29
Rot. Bonds7

About 3-benzoyloxypropyl 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

3-benzoyloxypropyl 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 (PubChem CID 10232349) has the molecular formula C26H25ClFNO8S2 and a molecular weight of 598.07 g/mol. Its IUPAC name is 3-benzoyloxypropyl 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.

Molecular Properties

Compound Name3-benzoyloxypropyl 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
PubChem CID10232349
Molecular FormulaC26H25ClFNO8S2
Molecular Weight598.07 g/mol
Exact Mass597.07
IUPAC Name3-benzoyloxypropyl 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
SMILESCC1=C(C(=O)OCCCOC(=O)c2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1
InChIInChI=1S/C26H25ClFNO8S2/c1-16-21(26(31)37-12-6-11-36-25(30)17-7-3-2-4-8-17)23(22-18(27)9-5-10-19(22)28)24-20(29-16)15-38(32,33)13-14-39(24,34)35/h2-5,7-10,23,29H,6,11-15H2,1H3
InChIKeyYMZIHGPPFYWMRZ-UHFFFAOYSA-N
XLogP3.29
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.07
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-benzoyloxypropyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxypropyl 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?
The IUPAC name of 3-benzoyloxypropyl 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 10232349) is 3-benzoyloxypropyl 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.
What is the SMILES notation for 3-benzoyloxypropyl 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?
The canonical SMILES for 3-benzoyloxypropyl 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 is CC1=C(C(=O)OCCCOC(=O)c2ccccc2)C(c2c(F)cccc2Cl)C2=C(CS(=O)(=O)CCS2(=O)=O)N1.
What is the InChIKey of 3-benzoyloxypropyl 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?
The InChIKey is YMZIHGPPFYWMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO8S2/c1-16-21(26(31)37-12-6-11-36-25(30)17-7-3-2-4-8-17)23(22-18(27)9-5-10-19(22)28)24-20(29-16)15-38(32,33)13-14-39(24,34)35/h2-5,7-10,23,29H,6,11-15H2,1H3.
What are the key properties of 3-benzoyloxypropyl 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?
3-benzoyloxypropyl 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 has a molecular weight of 598.07 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxypropyl 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 is sourced from PubChem (CID 10232349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).