(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one

C25H22ClNO2S — CID 94073154

IUPAC(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one
SMILESCSc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClNO2S/c1-16-7-11-18(12-8-16)22-23(20-5-3-4-6-21(20)26)27(25(29)24(22)28)15-17-9-13-19(30-2)14-10-17/h3-14,23,28H,15H2,1-2H3/t23-/m1/s1
InChIKeyQCGDEARNYJHMHT-HSZRJFAPSA-N
MW435.98 g/mol
LogP6.42
Rot. Bonds5

About (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one

(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 94073154) has the molecular formula C25H22ClNO2S and a molecular weight of 435.98 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one
PubChem CID94073154
Molecular FormulaC25H22ClNO2S
Molecular Weight435.98 g/mol
Exact Mass435.11
IUPAC Name(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one
SMILESCSc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccccc2Cl)cc1
InChIInChI=1S/C25H22ClNO2S/c1-16-7-11-18(12-8-16)22-23(20-5-3-4-6-21(20)26)27(25(29)24(22)28)15-17-9-13-19(30-2)14-10-17/h3-14,23,28H,15H2,1-2H3/t23-/m1/s1
InChIKeyQCGDEARNYJHMHT-HSZRJFAPSA-N
XLogP6.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774388
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072902
(2S)-2-(2-bromophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982037
1-benzyl-2-(2-bromophenyl)-4-hydroxy-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774220
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982151
methyl 4-[(2R)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 94073158
(2R)-2-(4-bromophenyl)-4-hydroxy-1-[(4-methylsulfanylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982155
1-[(4-chlorophenyl)methyl]-4-hydroxy-2-(4-methylphenyl)-3-phenyl-2H-pyrrol-5-one
CID 45031876
(2R)-1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methylphenyl)-2-phenyl-2H-pyrrol-5-one
CID 51982059
3-(4-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50743717
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 51982027
(2R)-2-(2-chlorophenyl)-4-hydroxy-1,3-bis(4-methylphenyl)-2H-pyrrol-5-one
CID 94073203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one (CID 94073154) is (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one is CSc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@H]2c2ccccc2Cl)cc1.
What is the InChIKey of (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is QCGDEARNYJHMHT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClNO2S/c1-16-7-11-18(12-8-16)22-23(20-5-3-4-6-21(20)26)27(25(29)24(22)28)15-17-9-13-19(30-2)14-10-17/h3-14,23,28H,15H2,1-2H3/t23-/m1/s1.
What are the key properties of (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one?
(2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 435.98 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 94073154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).