7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine

C16H12ClFN2S — CID 15499284

IUPAC7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)=NC1
InChIInChI=1S/C16H12ClFN2S/c1-21-15-9-19-16(10-2-5-12(18)6-3-10)13-8-11(17)4-7-14(13)20-15/h2-8H,9H2,1H3
InChIKeyDAAZLOMOBVIMSG-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.72
Rot. Bonds1

About 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine

7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine (PubChem CID 15499284) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
PubChem CID15499284
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)=NC1
InChIInChI=1S/C16H12ClFN2S/c1-21-15-9-19-16(10-2-5-12(18)6-3-10)13-8-11(17)4-7-14(13)20-15/h2-8H,9H2,1H3
InChIKeyDAAZLOMOBVIMSG-UHFFFAOYSA-N
XLogP4.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine (CID 15499284) is 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine is CSC1=Nc2ccc(Cl)cc2C(c2ccc(F)cc2)=NC1.
What is the InChIKey of 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The InChIKey is DAAZLOMOBVIMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c1-21-15-9-19-16(10-2-5-12(18)6-3-10)13-8-11(17)4-7-14(13)20-15/h2-8H,9H2,1H3.
What are the key properties of 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine has a molecular weight of 318.80 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine is sourced from PubChem (CID 15499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).