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

C16H12Cl2N2S — CID 12947075

IUPAC7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H12Cl2N2S/c1-21-15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3
InChIKeyCJAYKFPAEBBMQF-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.24
Rot. Bonds1

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

7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine (PubChem CID 12947075) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
PubChem CID12947075
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
SMILESCSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1
InChIInChI=1S/C16H12Cl2N2S/c1-21-15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3
InChIKeyCJAYKFPAEBBMQF-UHFFFAOYSA-N
XLogP5.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine (CID 12947075) is 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine is CSC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1.
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
The InChIKey is CJAYKFPAEBBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2S/c1-21-15-9-19-16(11-4-2-3-5-13(11)18)12-8-10(17)6-7-14(12)20-15/h2-8H,9H2,1H3.
What are the key properties of 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine?
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine has a molecular weight of 335.26 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine is sourced from PubChem (CID 12947075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).