2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate

C31H26Cl2N6O5S2 — CID 58492982

IUPAC2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)CC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C31H26Cl2N6O5S2/c32-22-9-5-8-21(27(22)33)28-29(34)35-30(38-37-28)36-31(42)44-15-17-46-45-16-14-43-26(41)18-25(40)39-23-10-3-1-6-19(23)12-13-20-7-2-4-11-24(20)39/h1-13H,14-18H2,(H3,34,35,36,38,42)
InChIKeyHFFGOQVLJHAGNE-UHFFFAOYSA-N
MW697.63 g/mol
LogP7.14
Rot. Bonds11

About 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate

2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate (PubChem CID 58492982) has the molecular formula C31H26Cl2N6O5S2 and a molecular weight of 697.63 g/mol. Its IUPAC name is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate.

Molecular Properties

Compound Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
PubChem CID58492982
Molecular FormulaC31H26Cl2N6O5S2
Molecular Weight697.63 g/mol
Exact Mass696.08
IUPAC Name2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)CC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C31H26Cl2N6O5S2/c32-22-9-5-8-21(27(22)33)28-29(34)35-30(38-37-28)36-31(42)44-15-17-46-45-16-14-43-26(41)18-25(40)39-23-10-3-1-6-19(23)12-13-20-7-2-4-11-24(20)39/h1-13H,14-18H2,(H3,34,35,36,38,42)
InChIKeyHFFGOQVLJHAGNE-UHFFFAOYSA-N
XLogP7.14
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.63
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The IUPAC name of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate (CID 58492982) is 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate.
What is the SMILES notation for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The canonical SMILES for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate is Nc1nc(NC(=O)OCCSSCCOC(=O)CC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
The InChIKey is HFFGOQVLJHAGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N6O5S2/c32-22-9-5-8-21(27(22)33)28-29(34)35-30(38-37-28)36-31(42)44-15-17-46-45-16-14-43-26(41)18-25(40)39-23-10-3-1-6-19(23)12-13-20-7-2-4-11-24(20)39/h1-13H,14-18H2,(H3,34,35,36,38,42).
What are the key properties of 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate?
2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate has a molecular weight of 697.63 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamoyloxy]ethyldisulfanyl]ethyl 3-benzo[b][1]benzazepin-11-yl-3-oxopropanoate is sourced from PubChem (CID 58492982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).