4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one

C24H29N3O3S — CID 108721780

IUPAC4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(N3CCN(C)CC3)cc2)C1c1cccs1
InChIInChI=1S/C24H29N3O3S/c1-16(2)15-19(28)21-22(20-5-4-14-31-20)27(24(30)23(21)29)18-8-6-17(7-9-18)26-12-10-25(3)11-13-26/h4-9,14,16,22,29H,10-13,15H2,1-3H3
InChIKeyAXABSOFLQOTWTC-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.02
Rot. Bonds6

About 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108721780) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108721780
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(N3CCN(C)CC3)cc2)C1c1cccs1
InChIInChI=1S/C24H29N3O3S/c1-16(2)15-19(28)21-22(20-5-4-14-31-20)27(24(30)23(21)29)18-8-6-17(7-9-18)26-12-10-25(3)11-13-26/h4-9,14,16,22,29H,10-13,15H2,1-3H3
InChIKeyAXABSOFLQOTWTC-UHFFFAOYSA-N
XLogP4.02
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622256
2-methylpropyl 4-[4-hydroxy-3-(3-methylbutanoyl)-5-oxo-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 108722128
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587555
4-hydroxy-1-[4-(4-methylpiperazin-1-yl)phenyl]-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108725203
1-(4-chlorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587725
4-hydroxy-3-(3-methylbutanoyl)-1-(3-propan-2-yloxypropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624554
4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 108647560
(4Z)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721735
1,2-bis(4-tert-butylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108717521
1-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638384

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108721780) is 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(c2ccc(N3CCN(C)CC3)cc2)C1c1cccs1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is AXABSOFLQOTWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16(2)15-19(28)21-22(20-5-4-14-31-20)27(24(30)23(21)29)18-8-6-17(7-9-18)26-12-10-25(3)11-13-26/h4-9,14,16,22,29H,10-13,15H2,1-3H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 439.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108721780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).