N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide

C22H17N3OS — CID 46886343

IUPACN-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1cc2n[nH]c(C#Cc3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C22H17N3OS/c1-15-12-21-18(14-20(15)23-22(26)13-17-8-5-11-27-17)19(24-25-21)10-9-16-6-3-2-4-7-16/h2-8,11-12,14H,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyHFTUUUTZQAVFBK-UHFFFAOYSA-N
MW371.47 g/mol
LogP4.51
Rot. Bonds3

About N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide

N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide (PubChem CID 46886343) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide
PubChem CID46886343
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC NameN-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide
SMILESCc1cc2n[nH]c(C#Cc3ccccc3)c2cc1NC(=O)Cc1cccs1
InChIInChI=1S/C22H17N3OS/c1-15-12-21-18(14-20(15)23-22(26)13-17-8-5-11-27-17)19(24-25-21)10-9-16-6-3-2-4-7-16/h2-8,11-12,14H,13H2,1H3,(H,23,26)(H,24,25)
InChIKeyHFTUUUTZQAVFBK-UHFFFAOYSA-N
XLogP4.51
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide (CID 46886343) is N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide is Cc1cc2n[nH]c(C#Cc3ccccc3)c2cc1NC(=O)Cc1cccs1.
What is the InChIKey of N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide?
The InChIKey is HFTUUUTZQAVFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3OS/c1-15-12-21-18(14-20(15)23-22(26)13-17-8-5-11-27-17)19(24-25-21)10-9-16-6-3-2-4-7-16/h2-8,11-12,14H,13H2,1H3,(H,23,26)(H,24,25).
What are the key properties of N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide?
N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide has a molecular weight of 371.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(2-phenylethynyl)-2H-indazol-5-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 46886343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).