4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole

C25H23N3O4S2 — CID 59239759

IUPAC4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1
InChIInChI=1S/C25H23N3O4S2/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25/h2-7,13-16H,8-12H2,1H3
InChIKeyOMDYPOYLRKYGHG-UHFFFAOYSA-N
MW493.61 g/mol
LogP5.02
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole

4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (PubChem CID 59239759) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
PubChem CID59239759
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC Name4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1
InChIInChI=1S/C25H23N3O4S2/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25/h2-7,13-16H,8-12H2,1H3
InChIKeyOMDYPOYLRKYGHG-UHFFFAOYSA-N
XLogP5.02
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole (CID 59239759) is 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CCC5(CC4)OCCO5)cc23)cs1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is OMDYPOYLRKYGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-17-27-23(16-33-17)22-15-28(34(29,30)20-5-3-2-4-6-20)24-21(22)13-19(14-26-24)18-7-9-25(10-8-18)31-11-12-32-25/h2-7,13-16H,8-12H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole?
4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 493.61 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 59239759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).