(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C23H18ClNO4S — CID 34360227

IUPAC(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H18ClNO4S/c1-13-5-7-14(8-6-13)20-19(21(26)18-4-3-11-30-18)22(27)23(28)25(20)15-9-10-17(29-2)16(24)12-15/h3-12,20,27H,1-2H3/t20-/m0/s1
InChIKeyDKMODKNHXDWNDZ-FQEVSTJZSA-N
MW439.92 g/mol
LogP5.50
Rot. Bonds5

About (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 34360227) has the molecular formula C23H18ClNO4S and a molecular weight of 439.92 g/mol. Its IUPAC name is (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID34360227
Molecular FormulaC23H18ClNO4S
Molecular Weight439.92 g/mol
Exact Mass439.06
IUPAC Name(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C23H18ClNO4S/c1-13-5-7-14(8-6-13)20-19(21(26)18-4-3-11-30-18)22(27)23(28)25(20)15-9-10-17(29-2)16(24)12-15/h3-12,20,27H,1-2H3/t20-/m0/s1
InChIKeyDKMODKNHXDWNDZ-FQEVSTJZSA-N
XLogP5.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(2-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108667372
1-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700830
2-[4-(diethylamino)phenyl]-4-hydroxy-1-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108669712
2-(3,4-dimethoxyphenyl)-1-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108700482
2-(3-ethoxy-4-methoxyphenyl)-1-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703748
4-hydroxy-1-(4-methylphenyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108626407
1-(3,5-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108705488
1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622633
1-(4-chlorophenyl)-2-(4-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108674930
4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2891577

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 34360227) is (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)cc2)cc1Cl.
What is the InChIKey of (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is DKMODKNHXDWNDZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H18ClNO4S/c1-13-5-7-14(8-6-13)20-19(21(26)18-4-3-11-30-18)22(27)23(28)25(20)15-9-10-17(29-2)16(24)12-15/h3-12,20,27H,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 439.92 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 34360227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).