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

C22H17NO4S — CID 4120170

IUPAC1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(O)c1)c1cccs1
InChIInChI=1S/C22H17NO4S/c24-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)23(19)13-14-6-2-1-3-7-14/h1-12,19,24,26H,13H2
InChIKeyGTERRPDVKBBJOB-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.23
Rot. Bonds5

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

1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4120170) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4120170
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(O)c1)c1cccs1
InChIInChI=1S/C22H17NO4S/c24-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)23(19)13-14-6-2-1-3-7-14/h1-12,19,24,26H,13H2
InChIKeyGTERRPDVKBBJOB-UHFFFAOYSA-N
XLogP4.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
(2S)-4-hydroxy-2-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40616279
1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3384698
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
(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
4-hydroxy-1-(2-hydroxyphenyl)-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108647328
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108585066
1-(4-chlorophenyl)-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108605032
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3400190
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 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4120170) is 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccc(O)c1)c1cccs1.
What is the InChIKey of 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is GTERRPDVKBBJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-16-9-4-8-15(12-16)19-18(20(25)17-10-5-11-28-17)21(26)22(27)23(19)13-14-6-2-1-3-7-14/h1-12,19,24,26H,13H2.
What are the key properties of 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 391.45 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4120170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).