tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C25H25BrN4O4S2 — CID 59239746

IUPACtert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C25H25BrN4O4S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3
InChIKeyYIBPSLPTBDKCTP-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.23
Rot. Bonds4

About tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59239746) has the molecular formula C25H25BrN4O4S2 and a molecular weight of 589.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59239746
Molecular FormulaC25H25BrN4O4S2
Molecular Weight589.54 g/mol
Exact Mass588.05
IUPAC Nametert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1
InChIInChI=1S/C25H25BrN4O4S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3
InChIKeyYIBPSLPTBDKCTP-UHFFFAOYSA-N
XLogP6.23
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 59239746) is tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)cs1.
What is the InChIKey of tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YIBPSLPTBDKCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S2/c1-25(2,3)34-24(31)29-11-7-10-21(29)23-28-20(15-35-23)19-14-30(22-18(19)12-16(26)13-27-22)36(32,33)17-8-5-4-6-9-17/h4-6,8-9,12-15,21H,7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 589.54 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59239746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).