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

C21H21N3O2S — CID 59239755

IUPACethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCC(C)(C)C=C4)cc23)cs1
InChIInChI=1S/C21H21N3O2S/c1-4-26-20(25)19-24-17(12-27-19)16-11-23-18-15(16)9-14(10-22-18)13-5-7-21(2,3)8-6-13/h5-7,9-12H,4,8H2,1-3H3,(H,22,23)
InChIKeyDCRXFMFSPGXGEK-UHFFFAOYSA-N
MW379.49 g/mol
LogP5.23
Rot. Bonds4

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

ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59239755) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59239755
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Nameethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCC(C)(C)C=C4)cc23)cs1
InChIInChI=1S/C21H21N3O2S/c1-4-26-20(25)19-24-17(12-27-19)16-11-23-18-15(16)9-14(10-22-18)13-5-7-21(2,3)8-6-13/h5-7,9-12H,4,8H2,1-3H3,(H,22,23)
InChIKeyDCRXFMFSPGXGEK-UHFFFAOYSA-N
XLogP5.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59239755) is ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2c[nH]c3ncc(C4=CCC(C)(C)C=C4)cc23)cs1.
What is the InChIKey of ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is DCRXFMFSPGXGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-4-26-20(25)19-24-17(12-27-19)16-11-23-18-15(16)9-14(10-22-18)13-5-7-21(2,3)8-6-13/h5-7,9-12H,4,8H2,1-3H3,(H,22,23).
What are the key properties of ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 379.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59239755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).