2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C22H15BrN2O3S — CID 92976701

IUPAC2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2c2ccc(Br)s2)cc1
InChIInChI=1S/C22H15BrN2O3S/c1-12-6-8-13(9-7-12)24-18(16-10-11-17(23)29-16)19(22(24)28)25-20(26)14-4-2-3-5-15(14)21(25)27/h2-11,18-19H,1H3/t18-,19+/m0/s1
InChIKeyYFSZAEZNBABLFF-RBUKOAKNSA-N
MW467.34 g/mol
LogP4.57
Rot. Bonds3

About 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 92976701) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID92976701
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2c2ccc(Br)s2)cc1
InChIInChI=1S/C22H15BrN2O3S/c1-12-6-8-13(9-7-12)24-18(16-10-11-17(23)29-16)19(22(24)28)25-20(26)14-4-2-3-5-15(14)21(25)27/h2-11,18-19H,1H3/t18-,19+/m0/s1
InChIKeyYFSZAEZNBABLFF-RBUKOAKNSA-N
XLogP4.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,4-dichlorophenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 23761774
2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
CID 2855122
2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 6617981
2-(4-methylphenyl)-3-(3-oxo-1,2-dihydroinden-2-yl)-3H-isoindol-1-one
CID 132597816
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
2,3-bis(4-methylphenyl)-2H-1,3-benzothiazin-4-one
CID 155320758
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
(2S)-3-(4-methylphenyl)-2-thiophen-2-yl-1,2-dihydroquinazolin-4-one
CID 9007444
3-(4-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,2-dihydroquinazolin-4-one
CID 2888286
2-[(3S,4R)-1-(4-bromo-3-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847820

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 92976701) is 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]2c2ccc(Br)s2)cc1.
What is the InChIKey of 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is YFSZAEZNBABLFF-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c1-12-6-8-13(9-7-12)24-18(16-10-11-17(23)29-16)19(22(24)28)25-20(26)14-4-2-3-5-15(14)21(25)27/h2-11,18-19H,1H3/t18-,19+/m0/s1.
What are the key properties of 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 467.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(5-bromothiophen-2-yl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 92976701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).