(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

C23H21NO4S3 — CID 95052664

IUPAC(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCSc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C23H21NO4S3/c1-15-5-11-19(12-6-15)31(27,28)22-20(16-7-9-17(29-2)10-8-16)24(23(26)21(22)25)14-18-4-3-13-30-18/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1
InChIKeyLOUGQYGFNKYIKB-FQEVSTJZSA-N
MW471.63 g/mol
LogP5.11
Rot. Bonds6

About (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 95052664) has the molecular formula C23H21NO4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID95052664
Molecular FormulaC23H21NO4S3
Molecular Weight471.63 g/mol
Exact Mass471.06
IUPAC Name(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCSc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccs2)cc1
InChIInChI=1S/C23H21NO4S3/c1-15-5-11-19(12-6-15)31(27,28)22-20(16-7-9-17(29-2)10-8-16)24(23(26)21(22)25)14-18-4-3-13-30-18/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1
InChIKeyLOUGQYGFNKYIKB-FQEVSTJZSA-N
XLogP5.11
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 30845141
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 95052674
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052584
3-(4-chlorophenyl)sulfonyl-4-hydroxy-2-(4-methoxyphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 53017845
(2R)-1-(furan-2-ylmethyl)-4-hydroxy-2-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052659
(2S)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052566
(2S)-1-benzyl-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyrrol-5-one
CID 95052540
(2S)-1-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052634
(2S)-2-(4-fluorophenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 95052654
(2R)-1-(4-ethylphenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-2H-pyrrol-5-one
CID 95052505
1-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017794
2-(4-chlorophenyl)-4-hydroxy-1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 53017801

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 95052664) is (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is CSc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccs2)cc1.
What is the InChIKey of (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is LOUGQYGFNKYIKB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21NO4S3/c1-15-5-11-19(12-6-15)31(27,28)22-20(16-7-9-17(29-2)10-8-16)24(23(26)21(22)25)14-18-4-3-13-30-18/h3-13,20,25H,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 471.63 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-3-(4-methylphenyl)sulfonyl-2-(4-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 95052664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).