N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

C28H22N4OS — CID 134152183

IUPACN-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1
InChIInChI=1S/C28H22N4OS/c1-19-9-11-21(12-10-19)30-28(33)24-7-2-3-8-27(24)34-22-14-15-23-25(31-32-26(23)18-22)16-13-20-6-4-5-17-29-20/h2-18H,1H3,(H,30,33)(H,31,32)/b16-13+
InChIKeyXFWHHARHMLWTRY-DTQAZKPQSA-N
MW462.58 g/mol
LogP6.84
Rot. Bonds6

About N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide

N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 134152183) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID134152183
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC NameN-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCc1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1
InChIInChI=1S/C28H22N4OS/c1-19-9-11-21(12-10-19)30-28(33)24-7-2-3-8-27(24)34-22-14-15-23-25(31-32-26(23)18-22)16-13-20-6-4-5-17-29-20/h2-18H,1H3,(H,30,33)(H,31,32)/b16-13+
InChIKeyXFWHHARHMLWTRY-DTQAZKPQSA-N
XLogP6.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 134152183) is N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is Cc1ccc(NC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is XFWHHARHMLWTRY-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H22N4OS/c1-19-9-11-21(12-10-19)30-28(33)24-7-2-3-8-27(24)34-22-14-15-23-25(31-32-26(23)18-22)16-13-20-6-4-5-17-29-20/h2-18H,1H3,(H,30,33)(H,31,32)/b16-13+.
What are the key properties of N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 462.58 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 134152183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).