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

C28H22N4O2S — CID 22978305

IUPACN-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NOCc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H22N4O2S/c33-28(32-34-19-20-8-2-1-3-9-20)24-11-4-5-12-27(24)35-22-14-15-23-25(30-31-26(23)18-22)16-13-21-10-6-7-17-29-21/h1-18H,19H2,(H,30,31)(H,32,33)/b16-13+
InChIKeyBFNDLAPIOIRKFL-DTQAZKPQSA-N
MW478.58 g/mol
LogP6.14
Rot. Bonds8

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

N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978305) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978305
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC NameN-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(NOCc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C28H22N4O2S/c33-28(32-34-19-20-8-2-1-3-9-20)24-11-4-5-12-27(24)35-22-14-15-23-25(30-31-26(23)18-22)16-13-21-10-6-7-17-29-21/h1-18H,19H2,(H,30,31)(H,32,33)/b16-13+
InChIKeyBFNDLAPIOIRKFL-DTQAZKPQSA-N
XLogP6.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978305) is N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(NOCc1ccccc1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is BFNDLAPIOIRKFL-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H22N4O2S/c33-28(32-34-19-20-8-2-1-3-9-20)24-11-4-5-12-27(24)35-22-14-15-23-25(30-31-26(23)18-22)16-13-21-10-6-7-17-29-21/h1-18H,19H2,(H,30,31)(H,32,33)/b16-13+.
What are the key properties of N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 478.58 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).