1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C29H23NO4S — CID 3368444

IUPAC1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C29H23NO4S/c31-27(24-15-8-16-35-24)25-26(30(29(33)28(25)32)18-20-9-3-1-4-10-20)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17,26,32H,18-19H2
InChIKeyQVEQBVJAFAIUDL-UHFFFAOYSA-N
MW481.57 g/mol
LogP6.11
Rot. Bonds8

About 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3368444) has the molecular formula C29H23NO4S and a molecular weight of 481.57 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3368444
Molecular FormulaC29H23NO4S
Molecular Weight481.57 g/mol
Exact Mass481.13
IUPAC Name1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(OCc2ccccc2)c1)c1cccs1
InChIInChI=1S/C29H23NO4S/c31-27(24-15-8-16-35-24)25-26(30(29(33)28(25)32)18-20-9-3-1-4-10-20)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17,26,32H,18-19H2
InChIKeyQVEQBVJAFAIUDL-UHFFFAOYSA-N
XLogP6.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40616279
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304290
4-hydroxy-1-(2-phenylethyl)-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368340
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4120170
2-[(2S)-4-hydroxy-5-oxo-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 9498379
2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3263633
(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 27304529
2-[3-[(4-fluorophenyl)methoxy]phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703313
4-hydroxy-1-(2-phenylethyl)-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3255191
(2S)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6995150
4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108585066

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3368444) is 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(OCc2ccccc2)c1)c1cccs1.
What is the InChIKey of 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QVEQBVJAFAIUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4S/c31-27(24-15-8-16-35-24)25-26(30(29(33)28(25)32)18-20-9-3-1-4-10-20)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17,26,32H,18-19H2.
What are the key properties of 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 481.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3368444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).