2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine

C19H19ClFN3S — CID 12947063

IUPAC2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C19H19ClFN3S/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyWFEZPDDENLQLAS-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.65
Rot. Bonds4

About 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine

2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (PubChem CID 12947063) has the molecular formula C19H19ClFN3S and a molecular weight of 375.90 g/mol. Its IUPAC name is 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
PubChem CID12947063
Molecular FormulaC19H19ClFN3S
Molecular Weight375.90 g/mol
Exact Mass375.10
IUPAC Name2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
SMILESCN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C19H19ClFN3S/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18/h3-8,11H,9-10,12H2,1-2H3
InChIKeyWFEZPDDENLQLAS-UHFFFAOYSA-N
XLogP4.65
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine with MolForge

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Related Compounds

4H-(1,4)Thiazino(4,3-a)(1,4)benzodiazepine, 1,2,4a,5-tetrahydro-9-chloro-7-phenyl-
CID 3058324
2-((7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl)thio)-N,N-dimethylethanamine
CID 341910
(3S)-7-chloro-2-methylsulfanyl-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepine
CID 145966732
7-chloro-5-(2-fluorophenyl)-2-methylthio-3H-1,4-benzodiazepine
CID 15499283
7-chloro-5-(4-fluorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 15499284
1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-(dimethylsulfamoyl)-N-methylmethanimine oxide
CID 21767123
(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-methoxyimino-N,N-dimethylmethanesulfonamide
CID 21794483
(1E)-1-[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]-1-hydroxyimino-N,N-dimethylmethanesulfonamide
CID 135818655
7-chloro-2-methylmercapto-5-phenyl-3H-1,4-benzodiazepine
CID 12570858
7-chloro-5-(2-chlorophenyl)-2-methylsulfanyl-3H-1,4-benzodiazepine
CID 12947075
2-{[7-Chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl}-N,N-dimethylpropan-1-amine
CID 12947047
7-Chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepine
CID 13014172

Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine (CID 12947063) is 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is CN(C)CCSC1=Nc2ccc(Cl)cc2C(c2ccccc2F)=NC1.
What is the InChIKey of 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?
The InChIKey is WFEZPDDENLQLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3S/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine?
2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine has a molecular weight of 375.90 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine is sourced from PubChem (CID 12947063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).