2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

C30H25Cl2N7O5S2 — CID 58607973

IUPAC2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)NC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C30H25Cl2N7O5S2/c31-21-9-5-8-20(24(21)32)25-26(33)34-27(38-37-25)35-29(41)43-14-16-45-46-17-15-44-30(42)36-28(40)39-22-10-3-1-6-18(22)12-13-19-7-2-4-11-23(19)39/h1-13H,14-17H2,(H,36,40,42)(H3,33,34,35,38,41)
InChIKeyMZPMMHOZXYLYLO-UHFFFAOYSA-N
MW698.61 g/mol
LogP7.53
Rot. Bonds9

About 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 58607973) has the molecular formula C30H25Cl2N7O5S2 and a molecular weight of 698.61 g/mol. Its IUPAC name is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.

Molecular Properties

Compound Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID58607973
Molecular FormulaC30H25Cl2N7O5S2
Molecular Weight698.61 g/mol
Exact Mass697.07
IUPAC Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate
SMILESNc1nc(NC(=O)OCCSSCCOC(=O)NC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl
InChIInChI=1S/C30H25Cl2N7O5S2/c31-21-9-5-8-20(24(21)32)25-26(33)34-27(38-37-25)35-29(41)43-14-16-45-46-17-15-44-30(42)36-28(40)39-22-10-3-1-6-18(22)12-13-19-7-2-4-11-23(19)39/h1-13H,14-17H2,(H,36,40,42)(H3,33,34,35,38,41)
InChIKeyMZPMMHOZXYLYLO-UHFFFAOYSA-N
XLogP7.53
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The IUPAC name of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate (CID 58607973) is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate.
What is the SMILES notation for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The canonical SMILES for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is Nc1nc(NC(=O)OCCSSCCOC(=O)NC(=O)N2c3ccccc3C=Cc3ccccc32)nnc1-c1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is MZPMMHOZXYLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N7O5S2/c31-21-9-5-8-20(24(21)32)25-26(33)34-27(38-37-25)35-29(41)43-14-16-45-46-17-15-44-30(42)36-28(40)39-22-10-3-1-6-18(22)12-13-19-7-2-4-11-23(19)39/h1-13H,14-17H2,(H,36,40,42)(H3,33,34,35,38,41).
What are the key properties of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate?
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 698.61 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dichlorophenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 58607973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).