4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine

C15H21N3O2S2 — CID 53174187

IUPAC4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine
SMILESCC(C)Cn1cc(S(=O)(=O)N2CCSCC2)c2cccnc21
InChIInChI=1S/C15H21N3O2S2/c1-12(2)10-17-11-14(13-4-3-5-16-15(13)17)22(19,20)18-6-8-21-9-7-18/h3-5,11-12H,6-10H2,1-2H3
InChIKeyMLJMYUIXAUHGJJ-UHFFFAOYSA-N
MW339.49 g/mol
LogP2.43
Rot. Bonds4

About 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine

4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine (PubChem CID 53174187) has the molecular formula C15H21N3O2S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine.

Molecular Properties

Compound Name4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine
PubChem CID53174187
Molecular FormulaC15H21N3O2S2
Molecular Weight339.49 g/mol
Exact Mass339.11
IUPAC Name4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine
SMILESCC(C)Cn1cc(S(=O)(=O)N2CCSCC2)c2cccnc21
InChIInChI=1S/C15H21N3O2S2/c1-12(2)10-17-11-14(13-4-3-5-16-15(13)17)22(19,20)18-6-8-21-9-7-18/h3-5,11-12H,6-10H2,1-2H3
InChIKeyMLJMYUIXAUHGJJ-UHFFFAOYSA-N
XLogP2.43
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine?
The IUPAC name of 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine (CID 53174187) is 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine.
What is the SMILES notation for 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine?
The canonical SMILES for 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine is CC(C)Cn1cc(S(=O)(=O)N2CCSCC2)c2cccnc21.
What is the InChIKey of 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine?
The InChIKey is MLJMYUIXAUHGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S2/c1-12(2)10-17-11-14(13-4-3-5-16-15(13)17)22(19,20)18-6-8-21-9-7-18/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine?
4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine has a molecular weight of 339.49 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]sulfonylthiomorpholine is sourced from PubChem (CID 53174187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).