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

C25H24N2O4S — CID 3545131

IUPAC2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,22,29H,2-3,12,16H2,1H3
InChIKeyHUXPANHDIQORGD-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.10
Rot. Bonds9

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

2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3545131) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3545131
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,22,29H,2-3,12,16H2,1H3
InChIKeyHUXPANHDIQORGD-UHFFFAOYSA-N
XLogP5.10
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3545131) is 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is HUXPANHDIQORGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-2-3-12-31-19-9-4-8-18(14-19)22-21(23(28)20-10-6-13-32-20)24(29)25(30)27(22)16-17-7-5-11-26-15-17/h4-11,13-15,22,29H,2-3,12,16H2,1H3.
What are the key properties of 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 448.54 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3545131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).