2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C26H24N4O2S — CID 118426521

IUPAC2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOC)c3)[nH]nc2c1
InChIInChI=1S/C26H24N4O2S/c1-27-26(31)22-8-3-4-9-25(22)33-20-11-12-21-23(29-30-24(21)17-20)13-10-18-6-5-7-19(16-18)28-14-15-32-2/h3-9,11-12,16-17,28H,14-15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyREZYKLXMBUMDHR-UHFFFAOYSA-N
MW456.57 g/mol
LogP4.53
Rot. Bonds7

About 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 118426521) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID118426521
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOC)c3)[nH]nc2c1
InChIInChI=1S/C26H24N4O2S/c1-27-26(31)22-8-3-4-9-25(22)33-20-11-12-21-23(29-30-24(21)17-20)13-10-18-6-5-7-19(16-18)28-14-15-32-2/h3-9,11-12,16-17,28H,14-15H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyREZYKLXMBUMDHR-UHFFFAOYSA-N
XLogP4.53
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 118426521) is 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cccc(NCCOC)c3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is REZYKLXMBUMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-27-26(31)22-8-3-4-9-25(22)33-20-11-12-21-23(29-30-24(21)17-20)13-10-18-6-5-7-19(16-18)28-14-15-32-2/h3-9,11-12,16-17,28H,14-15H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 456.57 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3-(2-methoxyethylamino)phenyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 118426521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).