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

C21H14Cl2N2O3S — CID 2912645

IUPAC2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C21H14Cl2N2O3S/c22-14-6-5-13(9-15(14)23)18-17(19(26)16-4-2-8-29-16)20(27)21(28)25(18)11-12-3-1-7-24-10-12/h1-10,18,27H,11H2
InChIKeyQWEUJZVWVIGFFA-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.23
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2912645) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2912645
Molecular FormulaC21H14Cl2N2O3S
Molecular Weight445.33 g/mol
Exact Mass444.01
IUPAC Name2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1)c1cccs1
InChIInChI=1S/C21H14Cl2N2O3S/c22-14-6-5-13(9-15(14)23)18-17(19(26)16-4-2-8-29-16)20(27)21(28)25(18)11-12-3-1-7-24-10-12/h1-10,18,27H,11H2
InChIKeyQWEUJZVWVIGFFA-UHFFFAOYSA-N
XLogP5.23
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2912645) is 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(Cc2cccnc2)C1c1ccc(Cl)c(Cl)c1)c1cccs1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QWEUJZVWVIGFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c22-14-6-5-13(9-15(14)23)18-17(19(26)16-4-2-8-29-16)20(27)21(28)25(18)11-12-3-1-7-24-10-12/h1-10,18,27H,11H2.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 445.33 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2912645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).