4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid

C18H19N3O2S — CID 24992765

IUPAC4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCC(c2cnc3[nH]cc(-c4csc(C(=O)O)n4)c3c2)CC1
InChIInChI=1S/C18H19N3O2S/c1-10-2-4-11(5-3-10)12-6-13-14(8-20-16(13)19-7-12)15-9-24-17(21-15)18(22)23/h6-11H,2-5H2,1H3,(H,19,20)(H,22,23)
InChIKeyNPVVQQGLCVODTJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.68
Rot. Bonds3

About 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid

4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid (PubChem CID 24992765) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
PubChem CID24992765
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCC(c2cnc3[nH]cc(-c4csc(C(=O)O)n4)c3c2)CC1
InChIInChI=1S/C18H19N3O2S/c1-10-2-4-11(5-3-10)12-6-13-14(8-20-16(13)19-7-12)15-9-24-17(21-15)18(22)23/h6-11H,2-5H2,1H3,(H,19,20)(H,22,23)
InChIKeyNPVVQQGLCVODTJ-UHFFFAOYSA-N
XLogP4.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid (CID 24992765) is 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid is CC1CCC(c2cnc3[nH]cc(-c4csc(C(=O)O)n4)c3c2)CC1.
What is the InChIKey of 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is NPVVQQGLCVODTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-10-2-4-11(5-3-10)12-6-13-14(8-20-16(13)19-7-12)15-9-24-17(21-15)18(22)23/h6-11H,2-5H2,1H3,(H,19,20)(H,22,23).
What are the key properties of 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid?
4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 341.44 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 24992765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).