(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H22FNO5S — CID 1496444

IUPAC(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FNO5S/c1-31-18-10-5-15(14-19(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,29H,11-12H2,1-2H3/t22-/m1/s1
InChIKeyCKPODIRSIBBIDZ-JOCHJYFZSA-N
MW467.52 g/mol
LogP4.73
Rot. Bonds8

About (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1496444) has the molecular formula C25H22FNO5S and a molecular weight of 467.52 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1496444
Molecular FormulaC25H22FNO5S
Molecular Weight467.52 g/mol
Exact Mass467.12
IUPAC Name(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)cc1OC
InChIInChI=1S/C25H22FNO5S/c1-31-18-10-5-15(14-19(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,29H,11-12H2,1-2H3/t22-/m1/s1
InChIKeyCKPODIRSIBBIDZ-JOCHJYFZSA-N
XLogP4.73
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4141020
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3690381
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1256873
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3281088
4-hydroxy-2-(4-methoxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3694971
2-(4-fluorophenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108643456
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108699734

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 1496444) is (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)cc1OC.
What is the InChIKey of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is CKPODIRSIBBIDZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22FNO5S/c1-31-18-10-5-15(14-19(18)32-2)11-12-27-22(16-6-8-17(26)9-7-16)21(24(29)25(27)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,29H,11-12H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 467.52 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1496444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).