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

C20H23N3O2S — CID 143731563

IUPACethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4CCC(C)CC4)cc23)cs1
InChIInChI=1S/C20H23N3O2S/c1-3-25-20(24)19-23-17(11-26-19)16-10-22-18-15(16)8-14(9-21-18)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3,(H,21,22)
InChIKeySMHWQTNYJIPCFY-UHFFFAOYSA-N
MW369.49 g/mol
LogP5.16
Rot. Bonds4

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

ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 143731563) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID143731563
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Nameethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4CCC(C)CC4)cc23)cs1
InChIInChI=1S/C20H23N3O2S/c1-3-25-20(24)19-23-17(11-26-19)16-10-22-18-15(16)8-14(9-21-18)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3,(H,21,22)
InChIKeySMHWQTNYJIPCFY-UHFFFAOYSA-N
XLogP5.16
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 44324928
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CID 145965905
2-(1H-indol-3-yl)-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 145973314
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CID 90446855
2,6-dimethyl-4-((2-(thiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl)morpholine
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2-[1-(2-Methoxyethyl)indol-3-yl]-4-[1-(2-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
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CID 145977512
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CID 168272266
4-[3-[5-fluoro-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]indol-1-yl]propyl]morpholine;hydrobromide
CID 168287683
5,6-diethyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]-4H-pyridazin-3-one
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4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]methyl]morpholine
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CID 54613609

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 143731563) is ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(C4CCC(C)CC4)cc23)cs1.
What is the InChIKey of ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is SMHWQTNYJIPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-3-25-20(24)19-23-17(11-26-19)16-10-22-18-15(16)8-14(9-21-18)13-6-4-12(2)5-7-13/h8-13H,3-7H2,1-2H3,(H,21,22).
What are the key properties of ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 369.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-methylcyclohexyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 143731563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).