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

C25H25N3O4S2 — CID 59239744

IUPACethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h4,7-8,11-17H,2-3,5-6,9-10H2,1H3
InChIKeyQKJJPRIPKVMHTH-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.62
Rot. Bonds6

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

ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59239744) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59239744
Molecular FormulaC25H25N3O4S2
Molecular Weight495.63 g/mol
Exact Mass495.13
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1
InChIInChI=1S/C25H25N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h4,7-8,11-17H,2-3,5-6,9-10H2,1H3
InChIKeyQKJJPRIPKVMHTH-UHFFFAOYSA-N
XLogP5.62
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[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

Related Compounds

US9670204, 109 ethyl2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetate
CID 90420388
US9670204, 74 3-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)-5,6-dihydro-pyridin-1(2H)-ylsulfonyl)propylacetate
CID 78426286
US9670204, 93 3-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-ylsulfonyl)propylacetate
CID 90420913
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-(3-(4-sulfamoylbenzyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)thiazole-4-carboxylic acid
CID 121457709
US20230348450, Example 2
CID 162757051
Ethyl 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 10173050
Ethyl 2-[6-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 10287847
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-1,4-oxazepane
CID 59239650
4-[4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
CID 59239663
2-[1-(Benzenesulfonyl)-5-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 59239673
4-[1-(Benzenesulfonyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexan-1-one
CID 59239675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59239744) is ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCCCC4)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is QKJJPRIPKVMHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-2-32-25(29)24-27-22(16-33-24)21-15-28(34(30,31)19-11-7-4-8-12-19)23-20(21)13-18(14-26-23)17-9-5-3-6-10-17/h4,7-8,11-17H,2-3,5-6,9-10H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 495.63 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)-5-cyclohexylpyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59239744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).