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

C27H20N4OS — CID 22978329

IUPACN-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H20N4OS/c32-27(29-20-9-2-1-3-10-20)23-11-4-5-12-26(23)33-21-14-15-22-24(30-31-25(22)18-21)16-13-19-8-6-7-17-28-19/h1-18H,(H,29,32)(H,30,31)/b16-13+
InChIKeyDQEZAYVASROOGT-DTQAZKPQSA-N
MW448.55 g/mol
LogP6.53
Rot. Bonds6

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

N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978329) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978329
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC NameN-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H20N4OS/c32-27(29-20-9-2-1-3-10-20)23-11-4-5-12-26(23)33-21-14-15-22-24(30-31-25(22)18-21)16-13-19-8-6-7-17-28-19/h1-18H,(H,29,32)(H,30,31)/b16-13+
InChIKeyDQEZAYVASROOGT-DTQAZKPQSA-N
XLogP6.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978329) is N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is DQEZAYVASROOGT-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H20N4OS/c32-27(29-20-9-2-1-3-10-20)23-11-4-5-12-26(23)33-21-14-15-22-24(30-31-25(22)18-21)16-13-19-8-6-7-17-28-19/h1-18H,(H,29,32)(H,30,31)/b16-13+.
What are the key properties of N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 448.55 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).