S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

C20H28N2O3S — CID 10177566

IUPACS-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
InChIInChI=1S/C20H28N2O3S/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyJWNBMKLACCJEGG-INIZCTEOSA-N
MW376.52 g/mol
LogP3.27
Rot. Bonds8

About S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 10177566) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameS-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID10177566
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameS-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1
InChIInChI=1S/C20H28N2O3S/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyJWNBMKLACCJEGG-INIZCTEOSA-N
XLogP3.27
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 10177566) is S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)SCCCc1cccnc1.
What is the InChIKey of S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is JWNBMKLACCJEGG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 376.52 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-pyridin-3-ylpropyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10177566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).