7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine

C16H13FN2S — CID 56993225

IUPAC7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(F)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H13FN2S/c1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3
InChIKeyQGHSZHMXNYGEAJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.07
Rot. Bonds1

About 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine

7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (PubChem CID 56993225) has the molecular formula C16H13FN2S and a molecular weight of 284.36 g/mol. Its IUPAC name is 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
PubChem CID56993225
Molecular FormulaC16H13FN2S
Molecular Weight284.36 g/mol
Exact Mass284.08
IUPAC Name7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(F)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H13FN2S/c1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3
InChIKeyQGHSZHMXNYGEAJ-UHFFFAOYSA-N
XLogP4.07
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The IUPAC name of 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (CID 56993225) is 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The canonical SMILES for 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is CSC1=Nc2ccc(F)cc2C(c2ccccc2)=NC1.
What is the InChIKey of 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The InChIKey is QGHSZHMXNYGEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2S/c1-20-15-10-18-16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3.
What are the key properties of 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine has a molecular weight of 284.36 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is sourced from PubChem (CID 56993225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).