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

C30H21N5OS — CID 134145556

IUPACN-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1nccc2ccccc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C30H21N5OS/c36-30(33-29-23-9-2-1-7-20(23)16-18-32-29)25-10-3-4-11-28(25)37-22-13-14-24-26(34-35-27(24)19-22)15-12-21-8-5-6-17-31-21/h1-19H,(H,34,35)(H,32,33,36)/b15-12+
InChIKeyAKWBALLCKSOQKP-NTCAYCPXSA-N
MW499.60 g/mol
LogP7.08
Rot. Bonds6

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

N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134145556) has the molecular formula C30H21N5OS and a molecular weight of 499.60 g/mol. Its IUPAC name is N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134145556
Molecular FormulaC30H21N5OS
Molecular Weight499.60 g/mol
Exact Mass499.15
IUPAC NameN-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1nccc2ccccc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C30H21N5OS/c36-30(33-29-23-9-2-1-7-20(23)16-18-32-29)25-10-3-4-11-28(25)37-22-13-14-24-26(34-35-27(24)19-22)15-12-21-8-5-6-17-31-21/h1-19H,(H,34,35)(H,32,33,36)/b15-12+
InChIKeyAKWBALLCKSOQKP-NTCAYCPXSA-N
XLogP7.08
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide 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 N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134145556) is N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1nccc2ccccc12)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is AKWBALLCKSOQKP-NTCAYCPXSA-N. The full InChI is InChI=1S/C30H21N5OS/c36-30(33-29-23-9-2-1-7-20(23)16-18-32-29)25-10-3-4-11-28(25)37-22-13-14-24-26(34-35-27(24)19-22)15-12-21-8-5-6-17-31-21/h1-19H,(H,34,35)(H,32,33,36)/b15-12+.
What are the key properties of N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 499.60 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-1-yl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134145556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).