3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid

C21H28ClNO3S — CID 87806263

IUPAC3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCC(C[C@H](C)c2cccc(Cl)c2)C1C(=O)S
InChIInChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-10-9-15(17(23)20(26)27)11-13(2)14-7-6-8-16(22)12-14/h6-8,12-13,15,17H,5,9-11H2,1-4H3,(H,26,27)/t13-,15?,17?/m0/s1
InChIKeyCADWUGQMFGWCBQ-KTAKPFMOSA-N
MW409.98 g/mol
LogP4.51
Rot. Bonds7

About 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid

3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (PubChem CID 87806263) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
PubChem CID87806263
Molecular FormulaC21H28ClNO3S
Molecular Weight409.98 g/mol
Exact Mass409.15
IUPAC Name3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
SMILESCCC(C)(C)C(=O)C(=O)N1CCC(C[C@H](C)c2cccc(Cl)c2)C1C(=O)S
InChIInChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-10-9-15(17(23)20(26)27)11-13(2)14-7-6-8-16(22)12-14/h6-8,12-13,15,17H,5,9-11H2,1-4H3,(H,26,27)/t13-,15?,17?/m0/s1
InChIKeyCADWUGQMFGWCBQ-KTAKPFMOSA-N
XLogP4.51
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The IUPAC name of 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (CID 87806263) is 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The canonical SMILES for 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid is CCC(C)(C)C(=O)C(=O)N1CCC(C[C@H](C)c2cccc(Cl)c2)C1C(=O)S.
What is the InChIKey of 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The InChIKey is CADWUGQMFGWCBQ-KTAKPFMOSA-N. The full InChI is InChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-10-9-15(17(23)20(26)27)11-13(2)14-7-6-8-16(22)12-14/h6-8,12-13,15,17H,5,9-11H2,1-4H3,(H,26,27)/t13-,15?,17?/m0/s1.
What are the key properties of 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid has a molecular weight of 409.98 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 87806263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).