ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

C19H19N3O2S — CID 143731613

IUPACethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCCCC4)cc23)cs1
InChIInChI=1S/C19H19N3O2S/c1-2-24-19(23)18-22-16(11-25-18)15-10-21-17-14(15)8-13(9-20-17)12-6-4-3-5-7-12/h6,8-11H,2-5,7H2,1H3,(H,20,21)
InChIKeyUJGJVQYQIKKQKG-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.82
Rot. Bonds4

About ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate

ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 143731613) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID143731613
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Nameethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCCCC4)cc23)cs1
InChIInChI=1S/C19H19N3O2S/c1-2-24-19(23)18-22-16(11-25-18)15-10-21-17-14(15)8-13(9-20-17)12-6-4-3-5-7-12/h6,8-11H,2-5,7H2,1H3,(H,20,21)
InChIKeyUJGJVQYQIKKQKG-UHFFFAOYSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate with MolForge

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Related Compounds

[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
CID 56912725
4-(diaminomethylideneamino)butyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324899
3-(diaminomethylideneamino)propyl 4-(1H-indol-3-yl)-1,3-thiazole-2-carboxylate
CID 44324928
2-(5-fluoro-1H-indol-3-yl)-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 145965905
2-(1H-indol-3-yl)-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 145973314
US9670204, 108 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)-5,6-dihydropyridin-1(2H)-yl)acetate
CID 90446855
2,6-dimethyl-4-((2-(thiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)morpholine
CID 54584736
2-[1-(2-Methoxyethyl)indol-3-yl]-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 145964415
4-[1-(2-Methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-2-(1-methylindol-3-yl)-1,3-thiazole
CID 145967448
2-[1-(2-Methoxyethyl)indol-3-yl]-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 145975982
2-[1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 145977512
4-[4-[5-fluoro-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]butyl]morpholine;hydrobromide
CID 168272266

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 143731613) is ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCCCC4)cc23)cs1.
What is the InChIKey of ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is UJGJVQYQIKKQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-2-24-19(23)18-22-16(11-25-18)15-10-21-17-14(15)8-13(9-20-17)12-6-4-3-5-7-12/h6,8-11H,2-5,7H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 353.45 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(cyclohexen-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 143731613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).