1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone

C19H19N3O3S2 — CID 70922924

IUPAC1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S
InChIInChI=1S/C19H19N3O3S2/c1-13(23)18-12-17-16(8-9-20-19(17)22(18)26)14-4-6-15(7-5-14)27(24,25)21-10-2-3-11-21/h4-9,12,26H,2-3,10-11H2,1H3
InChIKeyWZKROBVTQMJIEN-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.38
Rot. Bonds4

About 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone

1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone (PubChem CID 70922924) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone
PubChem CID70922924
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Name1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone
SMILESCC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S
InChIInChI=1S/C19H19N3O3S2/c1-13(23)18-12-17-16(8-9-20-19(17)22(18)26)14-4-6-15(7-5-14)27(24,25)21-10-2-3-11-21/h4-9,12,26H,2-3,10-11H2,1H3
InChIKeyWZKROBVTQMJIEN-UHFFFAOYSA-N
XLogP3.38
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone?
The IUPAC name of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone (CID 70922924) is 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone is CC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCCC4)cc3)ccnc2n1S.
What is the InChIKey of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone?
The InChIKey is WZKROBVTQMJIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-13(23)18-12-17-16(8-9-20-19(17)22(18)26)14-4-6-15(7-5-14)27(24,25)21-10-2-3-11-21/h4-9,12,26H,2-3,10-11H2,1H3.
What are the key properties of 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone?
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone has a molecular weight of 401.51 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1-sulfanylpyrrolo[2,3-b]pyridin-2-yl]ethanone is sourced from PubChem (CID 70922924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).