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

C24H22N2O4S — CID 3502624

IUPAC4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C24H22N2O4S/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/h3-10,12-14,21,28H,2,11,15H2,1H3
InChIKeyHYPOQTDCIIPKLP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.71
Rot. Bonds8

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

4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3502624) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3502624
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC Name4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C24H22N2O4S/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/h3-10,12-14,21,28H,2,11,15H2,1H3
InChIKeyHYPOQTDCIIPKLP-UHFFFAOYSA-N
XLogP4.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3502624) is 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HYPOQTDCIIPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S/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/h3-10,12-14,21,28H,2,11,15H2,1H3.
What are the key properties of 4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 434.52 g/mol, XLogP of 4.71, 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-propoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3502624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).