ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate

C25H22N4O3S — CID 134138342

IUPACethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C25H22N4O3S/c1-2-32-24(30)16-27-25(31)20-8-3-4-9-23(20)33-18-11-12-19-21(28-29-22(19)15-18)13-10-17-7-5-6-14-26-17/h3-15H,2,16H2,1H3,(H,27,31)(H,28,29)/b13-10+
InChIKeyXFNHOUQLEUYZPX-JLHYYAGUSA-N
MW458.54 g/mol
LogP4.57
Rot. Bonds8

About ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate

ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate (PubChem CID 134138342) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
PubChem CID134138342
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Nameethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIInChI=1S/C25H22N4O3S/c1-2-32-24(30)16-27-25(31)20-8-3-4-9-23(20)33-18-11-12-19-21(28-29-22(19)15-18)13-10-17-7-5-6-14-26-17/h3-15H,2,16H2,1H3,(H,27,31)(H,28,29)/b13-10+
InChIKeyXFNHOUQLEUYZPX-JLHYYAGUSA-N
XLogP4.57
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-ethoxy-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91606124
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
ethyl 5-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]-1H-pyrazole-4-carboxylate
CID 134144359
2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide
CID 22978101
N-(2,6-diethylphenyl)-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134131702
2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]-N-(trideuterio(113C)methyl)benzamide
CID 131871370
ethyl 7-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]anilino]heptanoate
CID 69063059
ethane;2-methyl-N'-[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]benzohydrazide;molecular hydrogen
CID 142037627
N-[2-(N-methylanilino)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 70025521
N-hydroxy-N-methyl-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
CID 91341062
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134146680
N-[(1-hydroxycyclohexyl)methyl]-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzamide
CID 134150919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate (CID 134138342) is ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate is CCOC(=O)CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1.
What is the InChIKey of ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate?
The InChIKey is XFNHOUQLEUYZPX-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-2-32-24(30)16-27-25(31)20-8-3-4-9-23(20)33-18-11-12-19-21(28-29-22(19)15-18)13-10-17-7-5-6-14-26-17/h3-15H,2,16H2,1H3,(H,27,31)(H,28,29)/b13-10+.
What are the key properties of ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate?
ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate has a molecular weight of 458.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl]sulfanyl]benzoyl]amino]acetate is sourced from PubChem (CID 134138342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).