2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

C23H25ClN4O3S — CID 6412603

IUPAC2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESCCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C23H25ClN4O3S/c1-3-5-8-11-32-23-26-22-19(27-28-23)15-9-6-7-10-17(15)25-21(31-22)14-12-16(24)20(29)18(13-14)30-4-2/h6-7,9-10,12-13,21,25,29H,3-5,8,11H2,1-2H3
InChIKeyQCCWVKAVMVDJAB-UHFFFAOYSA-N
MW473.00 g/mol
LogP6.08
Rot. Bonds8

About 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol

2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (PubChem CID 6412603) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.

Molecular Properties

Compound Name2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
PubChem CID6412603
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol
SMILESCCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2
InChIInChI=1S/C23H25ClN4O3S/c1-3-5-8-11-32-23-26-22-19(27-28-23)15-9-6-7-10-17(15)25-21(31-22)14-12-16(24)20(29)18(13-14)30-4-2/h6-7,9-10,12-13,21,25,29H,3-5,8,11H2,1-2H3
InChIKeyQCCWVKAVMVDJAB-UHFFFAOYSA-N
XLogP6.08
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.00
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The IUPAC name of 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol (CID 6412603) is 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol.
What is the SMILES notation for 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The canonical SMILES for 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is CCCCCSc1nnc2c(n1)OC(c1cc(Cl)c(O)c(OCC)c1)Nc1ccccc1-2.
What is the InChIKey of 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
The InChIKey is QCCWVKAVMVDJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c1-3-5-8-11-32-23-26-22-19(27-28-23)15-9-6-7-10-17(15)25-21(31-22)14-12-16(24)20(29)18(13-14)30-4-2/h6-7,9-10,12-13,21,25,29H,3-5,8,11H2,1-2H3.
What are the key properties of 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol?
2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol has a molecular weight of 473.00 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethoxy-4-(3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenol is sourced from PubChem (CID 6412603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).