O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

C25H31NO3S — CID 10137244

IUPACO-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=S)OCCCc1cccc2ccccc12
InChIInChI=1S/C25H31NO3S/c1-4-25(2,3)22(27)23(28)26-16-8-15-21(26)24(30)29-17-9-13-19-12-7-11-18-10-5-6-14-20(18)19/h5-7,10-12,14,21H,4,8-9,13,15-17H2,1-3H3
InChIKeyGRTONEWCHWLQOI-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.11
Rot. Bonds8

About O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate

O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (PubChem CID 10137244) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
PubChem CID10137244
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC NameO-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C(=S)OCCCc1cccc2ccccc12
InChIInChI=1S/C25H31NO3S/c1-4-25(2,3)22(27)23(28)26-16-8-15-21(26)24(30)29-17-9-13-19-12-7-11-18-10-5-6-14-20(18)19/h5-7,10-12,14,21H,4,8-9,13,15-17H2,1-3H3
InChIKeyGRTONEWCHWLQOI-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate with MolForge

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

Launch Full Analysis

Related Compounds

O-(4-phenylbutyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57242116
O-[3-(3-chlorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57135117
O-(2,2-diphenylethyl) (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 57319503
3-(1-hydroxypyridin-1-ium-3-yl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 142038688
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 11750598
3,3-dimethyl-1-[(2S)-2-[4-phenyl-2-(2-phenylethyl)butanoyl]pyrrolidin-1-yl]pentane-1,2-dione
CID 58648553
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
1,7-diphenylheptan-4-yl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 21027760
O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 54417253
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656

Frequently Asked Questions

What is the IUPAC name of O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The IUPAC name of O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate (CID 10137244) is O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate.
What is the SMILES notation for O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The canonical SMILES for O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is CCC(C)(C)C(=O)C(=O)N1CCCC1C(=S)OCCCc1cccc2ccccc12.
What is the InChIKey of O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
The InChIKey is GRTONEWCHWLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-4-25(2,3)22(27)23(28)26-16-8-15-21(26)24(30)29-17-9-13-19-12-7-11-18-10-5-6-14-20(18)19/h5-7,10-12,14,21H,4,8-9,13,15-17H2,1-3H3.
What are the key properties of O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate?
O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate has a molecular weight of 425.59 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-naphthalen-1-ylpropyl) 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate is sourced from PubChem (CID 10137244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).