2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C21H20N4O2S — CID 90666544

IUPAC2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C21H20N4O2S/c1-27-18-8-6-15(7-9-18)11-22-21(26)13-25-12-17(23-24-25)10-16-14-28-20-5-3-2-4-19(16)20/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)
InChIKeyJULGTXCWHHSNDM-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.41
Rot. Bonds7

About 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 90666544) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID90666544
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC Name2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc(Cc3csc4ccccc34)nn2)cc1
InChIInChI=1S/C21H20N4O2S/c1-27-18-8-6-15(7-9-18)11-22-21(26)13-25-12-17(23-24-25)10-16-14-28-20-5-3-2-4-19(16)20/h2-9,12,14H,10-11,13H2,1H3,(H,22,26)
InChIKeyJULGTXCWHHSNDM-UHFFFAOYSA-N
XLogP3.41
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 90666544) is 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cc(Cc3csc4ccccc34)nn2)cc1.
What is the InChIKey of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is JULGTXCWHHSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-27-18-8-6-15(7-9-18)11-22-21(26)13-25-12-17(23-24-25)10-16-14-28-20-5-3-2-4-19(16)20/h2-9,12,14H,10-11,13H2,1H3,(H,22,26).
What are the key properties of 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 392.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 90666544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).