N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C25H24N4O2S — CID 22978238

IUPACN-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCCOCCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C25H24N4O2S/c1-2-31-16-15-27-25(30)21-8-3-4-9-24(21)32-19-11-12-20-22(28-29-23(20)17-19)13-10-18-7-5-6-14-26-18/h3-14,17H,2,15-16H2,1H3,(H,27,30)(H,28,29)/b13-10+
InChIKeyAPNNMFPDKUHAIF-JLHYYAGUSA-N
MW444.56 g/mol
LogP5.05
Rot. Bonds9

About N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978238) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978238
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCCOCCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C25H24N4O2S/c1-2-31-16-15-27-25(30)21-8-3-4-9-24(21)32-19-11-12-20-22(28-29-23(20)17-19)13-10-18-7-5-6-14-26-18/h3-14,17H,2,15-16H2,1H3,(H,27,30)(H,28,29)/b13-10+
InChIKeyAPNNMFPDKUHAIF-JLHYYAGUSA-N
XLogP5.05
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978238) is N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is CCOCCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is APNNMFPDKUHAIF-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-31-16-15-27-25(30)21-8-3-4-9-24(21)32-19-11-12-20-22(28-29-23(20)17-19)13-10-18-7-5-6-14-26-18/h3-14,17H,2,15-16H2,1H3,(H,27,30)(H,28,29)/b13-10+.
What are the key properties of N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 444.56 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).