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

C25H23N3O5S2 — CID 59239760

IUPACethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C25H23N3O5S2/c1-2-33-25(30)24-27-22(15-34-24)21-14-28(35(31,32)19-6-4-3-5-7-19)23-20(21)12-17(13-26-23)16-8-10-18(29)11-9-16/h3-7,12-16H,2,8-11H2,1H3
InChIKeyKAICYNMEFKVQKN-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.80
Rot. Bonds6

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

ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59239760) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59239760
Molecular FormulaC25H23N3O5S2
Molecular Weight509.61 g/mol
Exact Mass509.11
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1
InChIInChI=1S/C25H23N3O5S2/c1-2-33-25(30)24-27-22(15-34-24)21-14-28(35(31,32)19-6-4-3-5-7-19)23-20(21)12-17(13-26-23)16-8-10-18(29)11-9-16/h3-7,12-16H,2,8-11H2,1H3
InChIKeyKAICYNMEFKVQKN-UHFFFAOYSA-N
XLogP4.80
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59239760) is ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(=O)CC4)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is KAICYNMEFKVQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-2-33-25(30)24-27-22(15-34-24)21-14-28(35(31,32)19-6-4-3-5-7-19)23-20(21)12-17(13-26-23)16-8-10-18(29)11-9-16/h3-7,12-16H,2,8-11H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-(4-oxocyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59239760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).