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

C22H16INO3S — CID 3384698

IUPAC1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(I)cc1)c1cccs1
InChIInChI=1S/C22H16INO3S/c23-16-10-8-15(9-11-16)19-18(20(25)17-7-4-12-28-17)21(26)22(27)24(19)13-14-5-2-1-3-6-14/h1-12,19,26H,13H2
InChIKeyHBGRRLSRXWDOLR-UHFFFAOYSA-N
MW501.35 g/mol
LogP5.13
Rot. Bonds5

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

1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3384698) has the molecular formula C22H16INO3S and a molecular weight of 501.35 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3384698
Molecular FormulaC22H16INO3S
Molecular Weight501.35 g/mol
Exact Mass500.99
IUPAC Name1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(I)cc1)c1cccs1
InChIInChI=1S/C22H16INO3S/c23-16-10-8-15(9-11-16)19-18(20(25)17-7-4-12-28-17)21(26)22(27)24(19)13-14-5-2-1-3-6-14/h1-12,19,26H,13H2
InChIKeyHBGRRLSRXWDOLR-UHFFFAOYSA-N
XLogP5.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.35
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-(4-iodophenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3401029
(2R)-1-benzyl-4-hydroxy-2-(4-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281508
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4120170
(2R)-4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40928181
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3400190
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1256873
2-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108694765
2-(4-fluorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908271
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3384698) is 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccc(I)cc1)c1cccs1.
What is the InChIKey of 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HBGRRLSRXWDOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16INO3S/c23-16-10-8-15(9-11-16)19-18(20(25)17-7-4-12-28-17)21(26)22(27)24(19)13-14-5-2-1-3-6-14/h1-12,19,26H,13H2.
What are the key properties of 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 501.35 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-hydroxy-2-(4-iodophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3384698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).