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

C26H20N4O2S — CID 22978246

IUPACN-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCc1ccco1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H20N4O2S/c31-26(28-17-19-7-5-15-32-19)22-8-1-2-9-25(22)33-20-11-12-21-23(29-30-24(21)16-20)13-10-18-6-3-4-14-27-18/h1-16H,17H2,(H,28,31)(H,29,30)/b13-10+
InChIKeyACBGCLLYLLHHHQ-JLHYYAGUSA-N
MW452.54 g/mol
LogP5.80
Rot. Bonds7

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

N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978246) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978246
Molecular FormulaC26H20N4O2S
Molecular Weight452.54 g/mol
Exact Mass452.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NCc1ccco1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C26H20N4O2S/c31-26(28-17-19-7-5-15-32-19)22-8-1-2-9-25(22)33-20-11-12-21-23(29-30-24(21)16-20)13-10-18-6-3-4-14-27-18/h1-16H,17H2,(H,28,31)(H,29,30)/b13-10+
InChIKeyACBGCLLYLLHHHQ-JLHYYAGUSA-N
XLogP5.80
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978246) is N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(NCc1ccco1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is ACBGCLLYLLHHHQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H20N4O2S/c31-26(28-17-19-7-5-15-32-19)22-8-1-2-9-25(22)33-20-11-12-21-23(29-30-24(21)16-20)13-10-18-6-3-4-14-27-18/h1-16H,17H2,(H,28,31)(H,29,30)/b13-10+.
What are the key properties of N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 452.54 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).