ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate

C27H24Cl2N4O2S — CID 139056162

About ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate

ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate (PubChem CID 139056162) has the molecular formula C27H24Cl2N4O2S and a molecular weight of 539.49 g/mol. Its IUPAC name is ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate
• PubChem CID: 139056162
• Molecular Formula: C27H24Cl2N4O2S
• Molecular Weight: 539.49 g/mol
• Exact Mass: 538.10
• IUPAC Name: ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate
• SMILES: CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(c3ccccc3)c3cc(Cl)ccc3N(C)C(SC)=CN12
• InChI: InChI=1S/C27H24Cl2N4O2S/c1-4-35-26(34)25-30-33(21-13-10-19(28)11-14-21)27(18-8-6-5-7-9-18)22-16-20(29)12-15-23(22)31(2)24(36-3)17-32(25)27/h5-17H,4H2,1-3H3/t27-/m0/s1
• InChIKey: DHVRMTBPACYKLX-MHZLTWQESA-N
• XLogP: 6.51
• TPSA: 48.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.49
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate?

The IUPAC name of ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate (CID 139056162) is ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate.

What is the SMILES notation for ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate?

The canonical SMILES for ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)[C@@]2(c3ccccc3)c3cc(Cl)ccc3N(C)C(SC)=CN12.

What is the InChIKey of ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate?

The InChIKey is DHVRMTBPACYKLX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24Cl2N4O2S/c1-4-35-26(34)25-30-33(21-13-10-19(28)11-14-21)27(18-8-6-5-7-9-18)22-16-20(29)12-15-23(22)31(2)24(36-3)17-32(25)27/h5-17H,4H2,1-3H3/t27-/m0/s1.

What are the key properties of ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate?

ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate has a molecular weight of 539.49 g/mol, XLogP of 6.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (11bS)-10-chloro-1-(4-chlorophenyl)-7-methyl-6-methylsulfanyl-11b-phenyl-[1,2,4]triazolo[4,3-d][1,4]benzodiazepine-3-carboxylate is sourced from PubChem (CID 139056162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).