ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen

C31H35N5O2S — CID 142037627

IUPACethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen
SMILESCC.Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H23N5O2S.C2H6.3H2/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20;1-2;;;/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36);1-2H3;3*1H/b16-13+;;;;
InChIKeyMITQAOLEALIZHL-AKZXYVTRSA-N
MW541.72 g/mol
LogP7.43
Rot. Bonds6

About ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen

ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen (PubChem CID 142037627) has the molecular formula C31H35N5O2S and a molecular weight of 541.72 g/mol. Its IUPAC name is ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen.

Molecular Properties

Compound Nameethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen
PubChem CID142037627
Molecular FormulaC31H35N5O2S
Molecular Weight541.72 g/mol
Exact Mass541.25
IUPAC Nameethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen
SMILESCC.Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C29H23N5O2S.C2H6.3H2/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20;1-2;;;/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36);1-2H3;3*1H/b16-13+;;;;
InChIKeyMITQAOLEALIZHL-AKZXYVTRSA-N
XLogP7.43
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
CID 22978101
N-methyl-2-[[3-[(Z)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide;N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 162040435
2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
CID 131871370
N-(4-methylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134152183
N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
N-cyclopropyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 22978308
N-(3-acetamidophenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134137011
N-(3-hydroxyphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134144265
N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134131702
ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
CID 134138342
N-hydroxy-N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91341062
N-[1-(4-chlorophenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134132557

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen?
The IUPAC name of ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen (CID 142037627) is ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen.
What is the SMILES notation for ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen?
The canonical SMILES for ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen is CC.Cc1ccccc1C(=O)NNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.[H][H].[H][H].[H][H].
What is the InChIKey of ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen?
The InChIKey is MITQAOLEALIZHL-AKZXYVTRSA-N. The full InChI is InChI=1S/C29H23N5O2S.C2H6.3H2/c1-19-8-2-3-10-22(19)28(35)33-34-29(36)24-11-4-5-12-27(24)37-21-14-15-23-25(31-32-26(23)18-21)16-13-20-9-6-7-17-30-20;1-2;;;/h2-18H,1H3,(H,31,32)(H,33,35)(H,34,36);1-2H3;3*1H/b16-13+;;;;.
What are the key properties of ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen?
ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen has a molecular weight of 541.72 g/mol, XLogP of 7.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen is sourced from PubChem (CID 142037627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).