[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate

C17H21N3OS2 — CID 125117637

IUPAC[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
SMILESC[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C17H21N3OS2/c1-11-5-3-6-12(2)20(11)17(22)23-10-15(21)14-9-19-16-13(14)7-4-8-18-16/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyKMJBETUSOHEIOH-RYUDHWBXSA-N
MW347.51 g/mol
LogP4.03
Rot. Bonds3

About [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate

[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate (PubChem CID 125117637) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
PubChem CID125117637
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
SMILESC[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C17H21N3OS2/c1-11-5-3-6-12(2)20(11)17(22)23-10-15(21)14-9-19-16-13(14)7-4-8-18-16/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,18,19)/t11-,12-/m0/s1
InChIKeyKMJBETUSOHEIOH-RYUDHWBXSA-N
XLogP4.03
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(quinolin-5-ylamino)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate
CID 99934386
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
2-(1H-pyrrolo[2,3-b]pyridine-3-carbonyl)cyclopentane-1-carboxylic acid
CID 114391820
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 11231449
N-cyclopentyl-N-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 75405120
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
(4-aminopiperidin-1-yl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 110474946
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The IUPAC name of [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate (CID 125117637) is [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The canonical SMILES for [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate is C[C@H]1CCC[C@H](C)N1C(=S)SCC(=O)c1c[nH]c2ncccc12.
What is the InChIKey of [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
The InChIKey is KMJBETUSOHEIOH-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-11-5-3-6-12(2)20(11)17(22)23-10-15(21)14-9-19-16-13(14)7-4-8-18-16/h4,7-9,11-12H,3,5-6,10H2,1-2H3,(H,18,19)/t11-,12-/m0/s1.
What are the key properties of [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate?
[2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate has a molecular weight of 347.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl] (2S,6S)-2,6-dimethylpiperidine-1-carbodithioate is sourced from PubChem (CID 125117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).