4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C22H22N4O2S — CID 59133119

IUPAC4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)sc12
InChIInChI=1S/C22H22N4O2S/c1-12-3-2-4-15-11-16(29-19(12)15)17-18-20(23)24-9-10-26(18)21(25-17)13-5-7-14(8-6-13)22(27)28/h2-4,9-11,13-14H,5-8H2,1H3,(H2,23,24)(H,27,28)
InChIKeyUUHIGKMROGHFJE-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.86
Rot. Bonds3

About 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 59133119) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID59133119
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)sc12
InChIInChI=1S/C22H22N4O2S/c1-12-3-2-4-15-11-16(29-19(12)15)17-18-20(23)24-9-10-26(18)21(25-17)13-5-7-14(8-6-13)22(27)28/h2-4,9-11,13-14H,5-8H2,1H3,(H2,23,24)(H,27,28)
InChIKeyUUHIGKMROGHFJE-UHFFFAOYSA-N
XLogP4.86
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 59133119) is 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Cc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ccnc(N)c34)sc12.
What is the InChIKey of 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UUHIGKMROGHFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-12-3-2-4-15-11-16(29-19(12)15)17-18-20(23)24-9-10-26(18)21(25-17)13-5-7-14(8-6-13)22(27)28/h2-4,9-11,13-14H,5-8H2,1H3,(H2,23,24)(H,27,28).
What are the key properties of 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(7-methyl-1-benzothiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59133119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).