2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C27H27NO4S — CID 108719201

IUPAC2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)19-11-9-18(10-12-19)23-22(24(29)21-6-5-15-33-21)25(30)26(31)28(23)16-17-7-13-20(32-4)14-8-17/h5-15,23,30H,16H2,1-4H3
InChIKeyQAJJWXNFDSOUDW-UHFFFAOYSA-N
MW461.58 g/mol
LogP5.83
Rot. Bonds6

About 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108719201) has the molecular formula C27H27NO4S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108719201
Molecular FormulaC27H27NO4S
Molecular Weight461.58 g/mol
Exact Mass461.17
IUPAC Name2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H27NO4S/c1-27(2,3)19-11-9-18(10-12-19)23-22(24(29)21-6-5-15-33-21)25(30)26(31)28(23)16-17-7-13-20(32-4)14-8-17/h5-15,23,30H,16H2,1-4H3
InChIKeyQAJJWXNFDSOUDW-UHFFFAOYSA-N
XLogP5.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108694765
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108689246
4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2909843
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
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-[(2S)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7106767
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108699734
1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3384698

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108719201) is 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QAJJWXNFDSOUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-27(2,3)19-11-9-18(10-12-19)23-22(24(29)21-6-5-15-33-21)25(30)26(31)28(23)16-17-7-13-20(32-4)14-8-17/h5-15,23,30H,16H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 461.58 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108719201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).