(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine

C21H21N3OS2 — CID 135761902

IUPAC(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine
SMILESCO/N=C(/c1n[nH]c2c1C=CC(c1ccsc1)(c1ccsc1)C2)C1CCC1
InChIInChI=1S/C21H21N3OS2/c1-25-24-19(14-3-2-4-14)20-17-5-8-21(11-18(17)22-23-20,15-6-9-26-12-15)16-7-10-27-13-16/h5-10,12-14H,2-4,11H2,1H3,(H,22,23)/b24-19+
InChIKeyIEKKUVORVGLDDJ-LYBHJNIJSA-N
MW395.55 g/mol
LogP5.24
Rot. Bonds5

About (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine

(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine (PubChem CID 135761902) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine
PubChem CID135761902
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine
SMILESCO/N=C(/c1n[nH]c2c1C=CC(c1ccsc1)(c1ccsc1)C2)C1CCC1
InChIInChI=1S/C21H21N3OS2/c1-25-24-19(14-3-2-4-14)20-17-5-8-21(11-18(17)22-23-20,15-6-9-26-12-15)16-7-10-27-13-16/h5-10,12-14H,2-4,11H2,1H3,(H,22,23)/b24-19+
InChIKeyIEKKUVORVGLDDJ-LYBHJNIJSA-N
XLogP5.24
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine 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 (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine?
The IUPAC name of (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine (CID 135761902) is (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine is CO/N=C(/c1n[nH]c2c1C=CC(c1ccsc1)(c1ccsc1)C2)C1CCC1.
What is the InChIKey of (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine?
The InChIKey is IEKKUVORVGLDDJ-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-25-24-19(14-3-2-4-14)20-17-5-8-21(11-18(17)22-23-20,15-6-9-26-12-15)16-7-10-27-13-16/h5-10,12-14H,2-4,11H2,1H3,(H,22,23)/b24-19+.
What are the key properties of (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine?
(E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine has a molecular weight of 395.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclobutyl-1-[6,6-di(thiophen-3-yl)-1,7-dihydroindazol-3-yl]-N-methoxymethanimine is sourced from PubChem (CID 135761902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).