(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone

C13H13BrN2O3S — CID 106884916

IUPAC(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C1CCCCS1(=O)=O
InChIInChI=1S/C13H13BrN2O3S/c14-8-5-9-10(7-16-13(9)15-6-8)12(17)11-3-1-2-4-20(11,18)19/h5-7,11H,1-4H2,(H,15,16)
InChIKeyDIHHYBULZSPCED-UHFFFAOYSA-N
MW357.23 g/mol
LogP2.48
Rot. Bonds2

About (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone

(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone (PubChem CID 106884916) has the molecular formula C13H13BrN2O3S and a molecular weight of 357.23 g/mol. Its IUPAC name is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
PubChem CID106884916
Molecular FormulaC13H13BrN2O3S
Molecular Weight357.23 g/mol
Exact Mass355.98
IUPAC Name(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone
SMILESO=C(c1c[nH]c2ncc(Br)cc12)C1CCCCS1(=O)=O
InChIInChI=1S/C13H13BrN2O3S/c14-8-5-9-10(7-16-13(9)15-6-8)12(17)11-3-1-2-4-20(11,18)19/h5-7,11H,1-4H2,(H,15,16)
InChIKeyDIHHYBULZSPCED-UHFFFAOYSA-N
XLogP2.48
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone?
The IUPAC name of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone (CID 106884916) is (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone.
What is the SMILES notation for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone?
The canonical SMILES for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone is O=C(c1c[nH]c2ncc(Br)cc12)C1CCCCS1(=O)=O.
What is the InChIKey of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone?
The InChIKey is DIHHYBULZSPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3S/c14-8-5-9-10(7-16-13(9)15-6-8)12(17)11-3-1-2-4-20(11,18)19/h5-7,11H,1-4H2,(H,15,16).
What are the key properties of (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone?
(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone has a molecular weight of 357.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-(1,1-dioxothian-2-yl)methanone is sourced from PubChem (CID 106884916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).