4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C24H20N2O4S — CID 3154071

IUPAC4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C24H20N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h2-10,12-14,21,28H,1,11,15H2
InChIKeyULWGUWGOWDXLJD-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.49
Rot. Bonds8

About 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3154071) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3154071
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C24H20N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h2-10,12-14,21,28H,1,11,15H2
InChIKeyULWGUWGOWDXLJD-UHFFFAOYSA-N
XLogP4.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3154071) is 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ULWGUWGOWDXLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-2-11-30-18-8-3-7-17(13-18)21-20(22(27)19-9-5-12-31-19)23(28)24(29)26(21)15-16-6-4-10-25-14-16/h2-10,12-14,21,28H,1,11,15H2.
What are the key properties of 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 432.50 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3154071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).