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

C18H16INO4S — CID 2917722

IUPAC4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(I)cc1
InChIInChI=1S/C18H16INO4S/c1-24-9-8-20-15(11-4-6-12(19)7-5-11)14(17(22)18(20)23)16(21)13-3-2-10-25-13/h2-7,10,15,22H,8-9H2,1H3
InChIKeyZUFXNCZRJIUNMA-UHFFFAOYSA-N
MW469.30 g/mol
LogP3.58
Rot. Bonds6

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

4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2917722) has the molecular formula C18H16INO4S and a molecular weight of 469.30 g/mol. Its IUPAC name is 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2917722
Molecular FormulaC18H16INO4S
Molecular Weight469.30 g/mol
Exact Mass468.98
IUPAC Name4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(I)cc1
InChIInChI=1S/C18H16INO4S/c1-24-9-8-20-15(11-4-6-12(19)7-5-11)14(17(22)18(20)23)16(21)13-3-2-10-25-13/h2-7,10,15,22H,8-9H2,1H3
InChIKeyZUFXNCZRJIUNMA-UHFFFAOYSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2917722) is 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(I)cc1.
What is the InChIKey of 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ZUFXNCZRJIUNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16INO4S/c1-24-9-8-20-15(11-4-6-12(19)7-5-11)14(17(22)18(20)23)16(21)13-3-2-10-25-13/h2-7,10,15,22H,8-9H2,1H3.
What are the key properties of 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 469.30 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2917722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).