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

C21H28ClNO3S — CID 87805477

IUPAC3-[(2S)-2-(2-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)c2ccccc2Cl)C1C(=O)S
InChIInChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-11-10-14(17(23)20(26)27)12-13(2)15-8-6-7-9-16(15)22/h6-9,13-14,17H,5,10-12H2,1-4H3,(H,26,27)/t13-,14?,17?/m0/s1
InChIKeyMJMGMZNCQIOOSZ-CBCUQQMYSA-N
MW409.98 g/mol
LogP4.51
Rot. Bonds7

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

3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (PubChem CID 87805477) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.

Molecular Properties

Compound Name3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
PubChem CID87805477
Molecular FormulaC21H28ClNO3S
Molecular Weight409.98 g/mol
Exact Mass409.15
IUPAC Name3-[(2S)-2-(2-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)c2ccccc2Cl)C1C(=O)S
InChIInChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-11-10-14(17(23)20(26)27)12-13(2)15-8-6-7-9-16(15)22/h6-9,13-14,17H,5,10-12H2,1-4H3,(H,26,27)/t13-,14?,17?/m0/s1
InChIKeyMJMGMZNCQIOOSZ-CBCUQQMYSA-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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Related Compounds

O-propyl 3-(2-chlorophenyl)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 54417253
S-[3-(2-chlorophenyl)propyl] 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbothioate
CID 11750598
3,3-dimethyl-1-[2-[4-phenyl-2-(2-phenylethyl)butanoyl]piperidin-1-yl]pentane-1,2-dione
CID 22064765
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 110911100
3-(2-chlorophenyl)butanoic acid
CID 54775987
tert-butyl (2R)-2-[(1R)-1-(2-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 16720846
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-cyclopropylacetamide
CID 81378498
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8599057
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-3-methylbutan-1-one
CID 155674278
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 46571303

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The IUPAC name of 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid (CID 87805477) is 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid.
What is the SMILES notation for 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The canonical SMILES for 3-[(2S)-2-(2-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)c2ccccc2Cl)C1C(=O)S.
What is the InChIKey of 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
The InChIKey is MJMGMZNCQIOOSZ-CBCUQQMYSA-N. The full InChI is InChI=1S/C21H28ClNO3S/c1-5-21(3,4)18(24)19(25)23-11-10-14(17(23)20(26)27)12-13(2)15-8-6-7-9-16(15)22/h6-9,13-14,17H,5,10-12H2,1-4H3,(H,26,27)/t13-,14?,17?/m0/s1.
What are the key properties of 3-[(2S)-2-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid?
3-[(2S)-2-(2-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-(2-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid is sourced from PubChem (CID 87805477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).