7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine

C16H12F2N2S — CID 22762354

IUPAC7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
SMILESCSC1=Nc2cc(F)c(F)cc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H12F2N2S/c1-21-16-9-13(10-5-3-2-4-6-10)19-14-7-11(17)12(18)8-15(14)20-16/h2-8H,9H2,1H3
InChIKeyMTXAPNUSDWTKIG-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.88
Rot. Bonds1

About 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine

7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine (PubChem CID 22762354) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
PubChem CID22762354
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine
SMILESCSC1=Nc2cc(F)c(F)cc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H12F2N2S/c1-21-16-9-13(10-5-3-2-4-6-10)19-14-7-11(17)12(18)8-15(14)20-16/h2-8H,9H2,1H3
InChIKeyMTXAPNUSDWTKIG-UHFFFAOYSA-N
XLogP4.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine?
The IUPAC name of 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine (CID 22762354) is 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine.
What is the SMILES notation for 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine?
The canonical SMILES for 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine is CSC1=Nc2cc(F)c(F)cc2N=C(c2ccccc2)C1.
What is the InChIKey of 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine?
The InChIKey is MTXAPNUSDWTKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c1-21-16-9-13(10-5-3-2-4-6-10)19-14-7-11(17)12(18)8-15(14)20-16/h2-8H,9H2,1H3.
What are the key properties of 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine?
7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine has a molecular weight of 302.35 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-4-methylsulfanyl-2-phenyl-3H-1,5-benzodiazepine is sourced from PubChem (CID 22762354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).