(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione

C24H33NO2S — CID 97290648

IUPAC(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione
SMILESC#Cc1cccc(N2C(=O)C[C@@H](SCCCCCCCCCCCC)C2=O)c1
InChIInChI=1S/C24H33NO2S/c1-3-5-6-7-8-9-10-11-12-13-17-28-22-19-23(26)25(24(22)27)21-16-14-15-20(4-2)18-21/h2,14-16,18,22H,3,5-13,17,19H2,1H3/t22-/m1/s1
InChIKeyXXYLSXRCHUPKLW-JOCHJYFZSA-N
MW399.60 g/mol
LogP5.95
Rot. Bonds13

About (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione

(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione (PubChem CID 97290648) has the molecular formula C24H33NO2S and a molecular weight of 399.60 g/mol. Its IUPAC name is (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione
PubChem CID97290648
Molecular FormulaC24H33NO2S
Molecular Weight399.60 g/mol
Exact Mass399.22
IUPAC Name(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione
SMILESC#Cc1cccc(N2C(=O)C[C@@H](SCCCCCCCCCCCC)C2=O)c1
InChIInChI=1S/C24H33NO2S/c1-3-5-6-7-8-9-10-11-12-13-17-28-22-19-23(26)25(24(22)27)21-16-14-15-20(4-2)18-21/h2,14-16,18,22H,3,5-13,17,19H2,1H3/t22-/m1/s1
InChIKeyXXYLSXRCHUPKLW-JOCHJYFZSA-N
XLogP5.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
1-(3-ethynylphenyl)-4-methylpiperidine-2,6-dione
CID 62934823
(3R)-1-(4-bromophenyl)-3-butylsulfanylpyrrolidine-2,5-dione
CID 51389715
3-(2-aminoethylsulfanyl)-1-(3-nitrophenyl)pyrrolidine-2,5-dione
CID 66525521
3-dodecylsulfanyl-1-[1-oxo-2-(1-phenyltetrazol-5-yl)sulfanyl-2,3-dihydroinden-4-yl]pyrrolidine-2,5-dione
CID 70595771
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
ethyl (2S)-2-amino-3-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoate
CID 1239115
2-[1-(3-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 43860528
3-(2-hydroxyethylsulfanyl)-1-naphthalen-2-ylpyrrolidine-2,5-dione
CID 17354862
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylpropanoate
CID 6925384
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 99129583
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215

Frequently Asked Questions

What is the IUPAC name of (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione (CID 97290648) is (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione is C#Cc1cccc(N2C(=O)C[C@@H](SCCCCCCCCCCCC)C2=O)c1.
What is the InChIKey of (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione?
The InChIKey is XXYLSXRCHUPKLW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33NO2S/c1-3-5-6-7-8-9-10-11-12-13-17-28-22-19-23(26)25(24(22)27)21-16-14-15-20(4-2)18-21/h2,14-16,18,22H,3,5-13,17,19H2,1H3/t22-/m1/s1.
What are the key properties of (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione?
(3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione has a molecular weight of 399.60 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-dodecylsulfanyl-1-(3-ethynylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 97290648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).