5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

C25H20Cl3FN2S — CID 20632973

IUPAC5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2cccc(Cl)c2SCc2ccc(Cl)c(Cl)c2)c2ccc(F)cc21
InChIInChI=1S/C25H20Cl3FN2S/c1-31-12-11-30-23(19-8-7-18(29)14-24(19)31)10-6-17-3-2-4-21(27)25(17)32-15-16-5-9-20(26)22(28)13-16/h2-10,13-14H,11-12,15H2,1H3/b10-6+
InChIKeyWFTSTUPGGKFKJQ-UXBLZVDNSA-N
MW505.87 g/mol
LogP8.03
Rot. Bonds5

About 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine

5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 20632973) has the molecular formula C25H20Cl3FN2S and a molecular weight of 505.87 g/mol. Its IUPAC name is 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID20632973
Molecular FormulaC25H20Cl3FN2S
Molecular Weight505.87 g/mol
Exact Mass504.04
IUPAC Name5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine
SMILESCN1CCN=C(/C=C/c2cccc(Cl)c2SCc2ccc(Cl)c(Cl)c2)c2ccc(F)cc21
InChIInChI=1S/C25H20Cl3FN2S/c1-31-12-11-30-23(19-8-7-18(29)14-24(19)31)10-6-17-3-2-4-21(27)25(17)32-15-16-5-9-20(26)22(28)13-16/h2-10,13-14H,11-12,15H2,1H3/b10-6+
InChIKeyWFTSTUPGGKFKJQ-UXBLZVDNSA-N
XLogP8.03
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.87
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine (CID 20632973) is 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is CN1CCN=C(/C=C/c2cccc(Cl)c2SCc2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.
What is the InChIKey of 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is WFTSTUPGGKFKJQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H20Cl3FN2S/c1-31-12-11-30-23(19-8-7-18(29)14-24(19)31)10-6-17-3-2-4-21(27)25(17)32-15-16-5-9-20(26)22(28)13-16/h2-10,13-14H,11-12,15H2,1H3/b10-6+.
What are the key properties of 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine?
5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 505.87 g/mol, XLogP of 8.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3-chloro-2-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]ethenyl]-8-fluoro-1-methyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 20632973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).