(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one

C24H20BrNO2S — CID 51982155

IUPAC(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
SMILESCSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrNO2S/c1-29-20-13-7-16(8-14-20)15-26-22(18-9-11-19(25)12-10-18)21(23(27)24(26)28)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3/t22-/m1/s1
InChIKeyLUTVATFBSTXRSC-JOCHJYFZSA-N
MW466.40 g/mol
LogP6.22
Rot. Bonds5

About (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one

(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one (PubChem CID 51982155) has the molecular formula C24H20BrNO2S and a molecular weight of 466.40 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
PubChem CID51982155
Molecular FormulaC24H20BrNO2S
Molecular Weight466.40 g/mol
Exact Mass465.04
IUPAC Name(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
SMILESCSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrNO2S/c1-29-20-13-7-16(8-14-20)15-26-22(18-9-11-19(25)12-10-18)21(23(27)24(26)28)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3/t22-/m1/s1
InChIKeyLUTVATFBSTXRSC-JOCHJYFZSA-N
XLogP6.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.40
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one (CID 51982155) is (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one is CSc1ccc(CN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one?
The InChIKey is LUTVATFBSTXRSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20BrNO2S/c1-29-20-13-7-16(8-14-20)15-26-22(18-9-11-19(25)12-10-18)21(23(27)24(26)28)17-5-3-2-4-6-17/h2-14,22,27H,15H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one?
(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one has a molecular weight of 466.40 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 51982155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).