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

C29H24N4O2S — CID 22978294

IUPACN-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-22-12-9-20(10-13-22)19-31-29(34)25-7-2-3-8-28(25)36-23-14-15-24-26(32-33-27(24)18-23)16-11-21-6-4-5-17-30-21/h2-18H,19H2,1H3,(H,31,34)(H,32,33)/b16-11+
InChIKeyMDSQPQXKNNYOAO-LFIBNONCSA-N
MW492.60 g/mol
LogP6.22
Rot. Bonds8

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

N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978294) has the molecular formula C29H24N4O2S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978294
Molecular FormulaC29H24N4O2S
Molecular Weight492.60 g/mol
Exact Mass492.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1
InChIInChI=1S/C29H24N4O2S/c1-35-22-12-9-20(10-13-22)19-31-29(34)25-7-2-3-8-28(25)36-23-14-15-24-26(32-33-27(24)18-23)16-11-21-6-4-5-17-30-21/h2-18H,19H2,1H3,(H,31,34)(H,32,33)/b16-11+
InChIKeyMDSQPQXKNNYOAO-LFIBNONCSA-N
XLogP6.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978294) is N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is COc1ccc(CNC(=O)c2ccccc2Sc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is MDSQPQXKNNYOAO-LFIBNONCSA-N. The full InChI is InChI=1S/C29H24N4O2S/c1-35-22-12-9-20(10-13-22)19-31-29(34)25-7-2-3-8-28(25)36-23-14-15-24-26(32-33-27(24)18-23)16-11-21-6-4-5-17-30-21/h2-18H,19H2,1H3,(H,31,34)(H,32,33)/b16-11+.
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).