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

C16H13ClN2S — CID 12570858

IUPAC7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H13ClN2S/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
InChIKeyYOHJKBKLWJAEHF-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.58
Rot. Bonds1

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

7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (PubChem CID 12570858) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
PubChem CID12570858
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C16H13ClN2S/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
InChIKeyYOHJKBKLWJAEHF-UHFFFAOYSA-N
XLogP4.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine (CID 12570858) is 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is CSC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
The InChIKey is YOHJKBKLWJAEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/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-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine?
7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine has a molecular weight of 300.81 g/mol, XLogP of 4.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylsulfanyl-5-phenyl-3H-1,4-benzodiazepine is sourced from PubChem (CID 12570858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).