3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

C17H15NO3S — CID 646382

IUPAC3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccs1
InChIInChI=1S/C17H15NO3S/c1-11(19)14-15(13-8-5-9-22-13)18(17(21)16(14)20)10-12-6-3-2-4-7-12/h2-9,15,20H,10H2,1H3
InChIKeyYIVCRZDNXMHPCZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.23
Rot. Bonds4

About 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one

3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 646382) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID646382
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccs1
InChIInChI=1S/C17H15NO3S/c1-11(19)14-15(13-8-5-9-22-13)18(17(21)16(14)20)10-12-6-3-2-4-7-12/h2-9,15,20H,10H2,1H3
InChIKeyYIVCRZDNXMHPCZ-UHFFFAOYSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Hydroxy-5-phenyl-4-(thiophene-2-carbonyl)-1,5-dihydro-pyrrol-2-one
CID 647511
3-hydroxy-1-(2-morpholinoethyl)-5-phenyl-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2909953
3-Hydroxy-1-(2-methoxyethyl)-5-phenyl-4-(2-thienylcarbonyl)-3-pyrrolin-2-one
CID 3147557
(3-Acetyl-4-hydroxy-5-oxo-2-thiophen-2-yl-2,5-dihydro-pyrrol-1-yl)-acetonitrile
CID 3157565
4-acetyl-1-(3-ethoxypropyl)-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one
CID 4245004
1-[3-(Dimethylamino)propyl]-3-hydroxy-5-(2-thienyl)-4-(2-thienylcarbonyl)-3-py rrolin-2-one
CID 2907600
5-(2-fluorophenyl)-3-hydroxy-1-(3-morpholinopropyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2909795
2-ethyl-4-hydroxy-1-(thiophen-2-ylmethyl)-3-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 177642501
Cambridge id 6641206
CID 2907786
5-(4-fluorophenyl)-3-hydroxy-1-(3-morpholinopropyl)-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2908691
1-(2-(dimethylamino)ethyl)-5-(2-fluorophenyl)-3-hydroxy-4-(thiophene-2-carbonyl)-1H-pyrrol-2(5H)-one
CID 2910181
5-(2-fluorophenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(2-thienylcarbonyl)-1,5-dihydro-2H-pyrrol-2-one
CID 2918415

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one (CID 646382) is 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1cccs1.
What is the InChIKey of 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is YIVCRZDNXMHPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11(19)14-15(13-8-5-9-22-13)18(17(21)16(14)20)10-12-6-3-2-4-7-12/h2-9,15,20H,10H2,1H3.
What are the key properties of 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one?
3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 313.38 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-benzyl-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 646382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).