4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

C21H21N5O2S — CID 45377754

IUPAC4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H21N5O2S/c1-11-3-2-4-14-9-15(29-18(11)14)16-17-19(22)23-10-24-26(17)20(25-16)12-5-7-13(8-6-12)21(27)28/h2-4,9-10,12-13H,5-8H2,1H3,(H,27,28)(H2,22,23,24)
InChIKeyNJOWRXIVEMLPSB-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.26
Rot. Bonds3

About 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid

4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 45377754) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
PubChem CID45377754
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)sc12
InChIInChI=1S/C21H21N5O2S/c1-11-3-2-4-14-9-15(29-18(11)14)16-17-19(22)23-10-24-26(17)20(25-16)12-5-7-13(8-6-12)21(27)28/h2-4,9-10,12-13H,5-8H2,1H3,(H,27,28)(H2,22,23,24)
InChIKeyNJOWRXIVEMLPSB-UHFFFAOYSA-N
XLogP4.26
TPSA106.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid 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 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid (CID 45377754) is 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is Cc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)sc12.
What is the InChIKey of 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NJOWRXIVEMLPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-11-3-2-4-14-9-15(29-18(11)14)16-17-19(22)23-10-24-26(17)20(25-16)12-5-7-13(8-6-12)21(27)28/h2-4,9-10,12-13H,5-8H2,1H3,(H,27,28)(H2,22,23,24).
What are the key properties of 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid?
4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 407.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-(7-methyl-1-benzothiophen-2-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45377754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).