(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine

C55H50Cl3N9O3S2 — CID 158042359

IUPAC(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
SMILESCOc1cc2c(cc1C)C(c1ccccc1Cl)=N/C(=C\N(C)C)C(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=NCC(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=Nc1cn[nH]c1N2
InChIInChI=1S/C20H20ClN3OS.C18H15ClN4O.C17H15ClN2OS/c1-12-9-14-16(10-18(12)25-4)23-20(26)17(11-24(2)3)22-19(14)13-7-5-6-8-15(13)21;1-10-7-12-14(8-16(10)24-2)22-18-15(9-20-23-18)21-17(12)11-5-3-4-6-13(11)19;1-10-7-12-14(8-15(10)21-2)20-16(22)9-19-17(12)11-5-3-4-6-13(11)18/h5-11H,1-4H3,(H,23,26);3-9H,1-2H3,(H2,20,22,23);3-8H,9H2,1-2H3,(H,20,22)/b17-11-;;
InChIKeyFIMUOBHGRDBVKJ-LIHJRMICSA-N
MW1055.56 g/mol
LogP13.50
Rot. Bonds7

About (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine

(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine (PubChem CID 158042359) has the molecular formula C55H50Cl3N9O3S2 and a molecular weight of 1055.56 g/mol. Its IUPAC name is (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
PubChem CID158042359
Molecular FormulaC55H50Cl3N9O3S2
Molecular Weight1055.56 g/mol
Exact Mass1053.25
IUPAC Name(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine
SMILESCOc1cc2c(cc1C)C(c1ccccc1Cl)=N/C(=C\N(C)C)C(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=NCC(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=Nc1cn[nH]c1N2
InChIInChI=1S/C20H20ClN3OS.C18H15ClN4O.C17H15ClN2OS/c1-12-9-14-16(10-18(12)25-4)23-20(26)17(11-24(2)3)22-19(14)13-7-5-6-8-15(13)21;1-10-7-12-14(8-16(10)24-2)22-18-15(9-20-23-18)21-17(12)11-5-3-4-6-13(11)19;1-10-7-12-14(8-15(10)21-2)20-16(22)9-19-17(12)11-5-3-4-6-13(11)18/h5-11H,1-4H3,(H,23,26);3-9H,1-2H3,(H2,20,22,23);3-8H,9H2,1-2H3,(H,20,22)/b17-11-;;
InChIKeyFIMUOBHGRDBVKJ-LIHJRMICSA-N
XLogP13.50
TPSA132.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.56
LogP ≤ 513.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine?
The IUPAC name of (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine (CID 158042359) is (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine.
What is the SMILES notation for (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine?
The canonical SMILES for (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine is COc1cc2c(cc1C)C(c1ccccc1Cl)=N/C(=C\N(C)C)C(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=NCC(=S)N2.COc1cc2c(cc1C)C(c1ccccc1Cl)=Nc1cn[nH]c1N2.
What is the InChIKey of (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine?
The InChIKey is FIMUOBHGRDBVKJ-LIHJRMICSA-N. The full InChI is InChI=1S/C20H20ClN3OS.C18H15ClN4O.C17H15ClN2OS/c1-12-9-14-16(10-18(12)25-4)23-20(26)17(11-24(2)3)22-19(14)13-7-5-6-8-15(13)21;1-10-7-12-14(8-16(10)24-2)22-18-15(9-20-23-18)21-17(12)11-5-3-4-6-13(11)19;1-10-7-12-14(8-15(10)21-2)20-16(22)9-19-17(12)11-5-3-4-6-13(11)18/h5-11H,1-4H3,(H,23,26);3-9H,1-2H3,(H2,20,22,23);3-8H,9H2,1-2H3,(H,20,22)/b17-11-;;.
What are the key properties of (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine?
(3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine has a molecular weight of 1055.56 g/mol, XLogP of 13.50, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-chlorophenyl)-3-(dimethylaminomethylidene)-8-methoxy-7-methyl-1H-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,3-dihydro-1,4-benzodiazepine-2-thione;5-(2-chlorophenyl)-8-methoxy-7-methyl-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepine is sourced from PubChem (CID 158042359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).