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

C32H31N7O5S2 — CID 143197220

IUPAC2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCc1cccc(-c2nnc(NC(=O)OCCSSCCOC(=O)NC(=O)N3c4ccccc4C=Cc4ccccc43)nc2N)c1C
InChIInChI=1S/C32H31N7O5S2/c1-20-8-7-11-24(21(20)2)27-28(33)34-29(38-37-27)35-31(41)43-16-18-45-46-19-17-44-32(42)36-30(40)39-25-12-5-3-9-22(25)14-15-23-10-4-6-13-26(23)39/h3-15H,16-19H2,1-2H3,(H,36,40,42)(H3,33,34,35,38,41)
InChIKeyPUGXQALKTBXNPL-UHFFFAOYSA-N
MW657.78 g/mol
LogP6.84
Rot. Bonds9

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

2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate (PubChem CID 143197220) has the molecular formula C32H31N7O5S2 and a molecular weight of 657.78 g/mol. Its IUPAC name is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-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-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate
PubChem CID143197220
Molecular FormulaC32H31N7O5S2
Molecular Weight657.78 g/mol
Exact Mass657.18
IUPAC Name2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate
SMILESCc1cccc(-c2nnc(NC(=O)OCCSSCCOC(=O)NC(=O)N3c4ccccc4C=Cc4ccccc43)nc2N)c1C
InChIInChI=1S/C32H31N7O5S2/c1-20-8-7-11-24(21(20)2)27-28(33)34-29(38-37-27)35-31(41)43-16-18-45-46-19-17-44-32(42)36-30(40)39-25-12-5-3-9-22(25)14-15-23-10-4-6-13-26(23)39/h3-15H,16-19H2,1-2H3,(H,36,40,42)(H3,33,34,35,38,41)
InChIKeyPUGXQALKTBXNPL-UHFFFAOYSA-N
XLogP6.84
TPSA161.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.78
LogP ≤ 56.84
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-dimethylphenyl)-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-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate (CID 143197220) is 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-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-dimethylphenyl)-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-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate is Cc1cccc(-c2nnc(NC(=O)OCCSSCCOC(=O)NC(=O)N3c4ccccc4C=Cc4ccccc43)nc2N)c1C.
What is the InChIKey of 2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate?
The InChIKey is PUGXQALKTBXNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O5S2/c1-20-8-7-11-24(21(20)2)27-28(33)34-29(38-37-27)35-31(41)43-16-18-45-46-19-17-44-32(42)36-30(40)39-25-12-5-3-9-22(25)14-15-23-10-4-6-13-26(23)39/h3-15H,16-19H2,1-2H3,(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-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate?
2-[2-(benzo[b][1]benzazepine-11-carbonylcarbamoyloxy)ethyldisulfanyl]ethyl N-[5-amino-6-(2,3-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate has a molecular weight of 657.78 g/mol, XLogP of 6.84, 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-dimethylphenyl)-1,2,4-triazin-3-yl]carbamate is sourced from PubChem (CID 143197220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).