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

C27H19ClN4OS — CID 22978289

IUPACN-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H19ClN4OS/c28-18-6-5-8-20(16-18)30-27(33)23-9-1-2-10-26(23)34-21-12-13-22-24(31-32-25(22)17-21)14-11-19-7-3-4-15-29-19/h1-17H,(H,30,33)(H,31,32)/b14-11+
InChIKeyPGOFCHZWKNKRQH-SDNWHVSQSA-N
MW483.00 g/mol
LogP7.19
Rot. Bonds6

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

N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 22978289) has the molecular formula C27H19ClN4OS and a molecular weight of 483.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
PubChem CID22978289
Molecular FormulaC27H19ClN4OS
Molecular Weight483.00 g/mol
Exact Mass482.10
IUPAC NameN-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
SMILESO=C(Nc1cccc(Cl)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C27H19ClN4OS/c28-18-6-5-8-20(16-18)30-27(33)23-9-1-2-10-26(23)34-21-12-13-22-24(31-32-25(22)17-21)14-11-19-7-3-4-15-29-19/h1-17H,(H,30,33)(H,31,32)/b14-11+
InChIKeyPGOFCHZWKNKRQH-SDNWHVSQSA-N
XLogP7.19
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.00
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide (CID 22978289) is N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is O=C(Nc1cccc(Cl)c1)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
The InChIKey is PGOFCHZWKNKRQH-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H19ClN4OS/c28-18-6-5-8-20(16-18)30-27(33)23-9-1-2-10-26(23)34-21-12-13-22-24(31-32-25(22)17-21)14-11-19-7-3-4-15-29-19/h1-17H,(H,30,33)(H,31,32)/b14-11+.
What are the key properties of N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide?
N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 483.00 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 22978289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).