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

C25H23N3O4S2 — CID 59239761

IUPACethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1
InChIInChI=1S/C25H23N3O4S2/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/h4,7-9,11-16H,2-3,5-6,10H2,1H3
InChIKeyNVUBSRLLKDTXAP-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.53
Rot. Bonds6

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

ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (PubChem CID 59239761) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
PubChem CID59239761
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Nameethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1
InChIInChI=1S/C25H23N3O4S2/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/h4,7-9,11-16H,2-3,5-6,10H2,1H3
InChIKeyNVUBSRLLKDTXAP-UHFFFAOYSA-N
XLogP5.53
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate (CID 59239761) is ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCCCC4)cc23)cs1.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
The InChIKey is NVUBSRLLKDTXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/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/h4,7-9,11-16H,2-3,5-6,10H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate?
ethyl 4-[1-(benzenesulfonyl)-5-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 5.53, 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-(cyclohexen-1-yl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 59239761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).