1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C25H23NO3S — CID 108622879

IUPAC1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccs2)c1C
InChIInChI=1S/C25H23NO3S/c1-16-8-6-11-19(17(16)2)26-23(21-12-7-15-30-21)22(24(28)25(26)29)20(27)14-13-18-9-4-3-5-10-18/h3-12,15,23,28H,13-14H2,1-2H3
InChIKeyMSJKAQJTDOWLBB-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.47
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one

1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108622879) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108622879
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1cccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccs2)c1C
InChIInChI=1S/C25H23NO3S/c1-16-8-6-11-19(17(16)2)26-23(21-12-7-15-30-21)22(24(28)25(26)29)20(27)14-13-18-9-4-3-5-10-18/h3-12,15,23,28H,13-14H2,1-2H3
InChIKeyMSJKAQJTDOWLBB-UHFFFAOYSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587569
4-hydroxy-1-phenyl-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622966
1-(2,3-dimethylphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108576139
1-benzyl-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4662918
4-[4-hydroxy-5-oxo-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671783
4-hydroxy-1-(6-methoxy-5-methyl-1,3-benzothiazol-2-yl)-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108722560
4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108622009
1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-phenyl-2H-pyrrol-5-one
CID 108638815
3-(1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587441
1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108715969
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108618307
1-(5-chloro-2-methylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587555

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108622879) is 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1cccc(N2C(=O)C(O)=C(C(=O)CCc3ccccc3)C2c2cccs2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is MSJKAQJTDOWLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-16-8-6-11-19(17(16)2)26-23(21-12-7-15-30-21)22(24(28)25(26)29)20(27)14-13-18-9-4-3-5-10-18/h3-12,15,23,28H,13-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 417.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108622879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).