(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

C16H19BrN2O2S — CID 92991155

IUPAC(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCc1cc(Br)ccc1N1CC[C@@H](C(=O)N2CCSCC2)C1=O
InChIInChI=1S/C16H19BrN2O2S/c1-11-10-12(17)2-3-14(11)19-5-4-13(16(19)21)15(20)18-6-8-22-9-7-18/h2-3,10,13H,4-9H2,1H3/t13-/m0/s1
InChIKeyMYFHFHGFOUQJBT-ZDUSSCGKSA-N
MW383.31 g/mol
LogP2.69
Rot. Bonds2

About (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one

(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (PubChem CID 92991155) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
PubChem CID92991155
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one
SMILESCc1cc(Br)ccc1N1CC[C@@H](C(=O)N2CCSCC2)C1=O
InChIInChI=1S/C16H19BrN2O2S/c1-11-10-12(17)2-3-14(11)19-5-4-13(16(19)21)15(20)18-6-8-22-9-7-18/h2-3,10,13H,4-9H2,1H3/t13-/m0/s1
InChIKeyMYFHFHGFOUQJBT-ZDUSSCGKSA-N
XLogP2.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
ethyl 1-[1-(4-bromo-2-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 46159279
3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 42853506
3-(4-acetylpiperazine-1-carbonyl)-1-(2-methoxy-5-methylphenyl)pyrrolidin-2-one
CID 71955583
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113079551
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
2-(4-bromo-2-methylphenyl)-8-hydroxy-2-azaspiro[4.5]decan-1-one
CID 67478832
2-[4-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]piperazin-1-yl]propanamide
CID 86955159
1-(3-bromophenyl)-3-(1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 119415517
1-(3,5-dimethylphenyl)-3-(piperazine-1-carbonyl)pyrrolidin-2-one
CID 119402342

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one (CID 92991155) is (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is Cc1cc(Br)ccc1N1CC[C@@H](C(=O)N2CCSCC2)C1=O.
What is the InChIKey of (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is MYFHFHGFOUQJBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-11-10-12(17)2-3-14(11)19-5-4-13(16(19)21)15(20)18-6-8-22-9-7-18/h2-3,10,13H,4-9H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one?
(3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 383.31 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromo-2-methylphenyl)-3-(thiomorpholine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 92991155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).