O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate

C25H31NO3S — CID 57078365

IUPACO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2cccc3ccccc23)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C25H31NO3S/c1-5-16-29-24(30)21-20(19-13-9-11-17-10-7-8-12-18(17)19)14-15-26(21)23(28)22(27)25(3,4)6-2/h7-13,20-21H,5-6,14-16H2,1-4H3/t20?,21-/m0/s1
InChIKeyDIWPSTHSJHSUJE-LBAQZLPGSA-N
MW425.59 g/mol
LogP5.28
Rot. Bonds7

About O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate

O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate (PubChem CID 57078365) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate.

Molecular Properties

Compound NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate
PubChem CID57078365
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC NameO-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate
SMILESCCCOC(=S)[C@@H]1C(c2cccc3ccccc23)CCN1C(=O)C(=O)C(C)(C)CC
InChIInChI=1S/C25H31NO3S/c1-5-16-29-24(30)21-20(19-13-9-11-17-10-7-8-12-18(17)19)14-15-26(21)23(28)22(27)25(3,4)6-2/h7-13,20-21H,5-6,14-16H2,1-4H3/t20?,21-/m0/s1
InChIKeyDIWPSTHSJHSUJE-LBAQZLPGSA-N
XLogP5.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[4,4-bis(4-fluorophenyl)butyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 10207273
O-butyl 1-(3,3-dimethyl-2-oxopentanoyl)-4,4-bis(4-fluorophenyl)pyrrolidine-2-carbothioate
CID 54170115
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57047861
O-[3-[3-(trifluoromethyl)phenyl]propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57060456
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(3-fluorophenyl)pyrrolidine-2-carbothioate
CID 57085218
O-[3-(2-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57088002
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carbothioate
CID 57090668
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-(2-fluorophenyl)pyrrolidine-2-carbothioate
CID 57238571
O-[3,3-bis(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57291933
O-[3-(3-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 57313294
O-[4-(4-fluorophenyl)butyl] 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 88197993
O-[3-(4-fluorophenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioate
CID 154511146

Frequently Asked Questions

What is the IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate?
The IUPAC name of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate (CID 57078365) is O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate.
What is the SMILES notation for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate?
The canonical SMILES for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate is CCCOC(=S)[C@@H]1C(c2cccc3ccccc23)CCN1C(=O)C(=O)C(C)(C)CC.
What is the InChIKey of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate?
The InChIKey is DIWPSTHSJHSUJE-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-5-16-29-24(30)21-20(19-13-9-11-17-10-7-8-12-18(17)19)14-15-26(21)23(28)22(27)25(3,4)6-2/h7-13,20-21H,5-6,14-16H2,1-4H3/t20?,21-/m0/s1.
What are the key properties of O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate?
O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate has a molecular weight of 425.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-3-naphthalen-1-ylpyrrolidine-2-carbothioate is sourced from PubChem (CID 57078365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).