4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

C25H23NO3S — CID 108618307

IUPAC4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C25H23NO3S/c1-17-7-5-10-19(15-17)23-22(21(27)13-12-18-8-3-2-4-9-18)24(28)25(29)26(23)16-20-11-6-14-30-20/h2-11,14-15,23,28H,12-13,16H2,1H3
InChIKeyAJLBMEHZURPHIN-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.15
Rot. Bonds7

About 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108618307) has the molecular formula C25H23NO3S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108618307
Molecular FormulaC25H23NO3S
Molecular Weight417.53 g/mol
Exact Mass417.14
IUPAC Name4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2cccs2)c1
InChIInChI=1S/C25H23NO3S/c1-17-7-5-10-19(15-17)23-22(21(27)13-12-18-8-3-2-4-9-18)24(28)25(29)26(23)16-20-11-6-14-30-20/h2-11,14-15,23,28H,12-13,16H2,1H3
InChIKeyAJLBMEHZURPHIN-UHFFFAOYSA-N
XLogP5.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(2-methoxyphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108578572
4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108713011
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619873
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786
1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
1-benzyl-4-hydroxy-3-(3-phenylpropanoyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 4662918
4-hydroxy-2-(3-hydroxyphenyl)-3-(3-phenylpropanoyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108647903
4-hydroxy-1-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108585066
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108699806
4-hydroxy-3-propanoyl-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632042
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
1-(1H-benzimidazol-2-yl)-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108585225

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one (CID 108618307) is 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2cccs2)c1.
What is the InChIKey of 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is AJLBMEHZURPHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S/c1-17-7-5-10-19(15-17)23-22(21(27)13-12-18-8-3-2-4-9-18)24(28)25(29)26(23)16-20-11-6-14-30-20/h2-11,14-15,23,28H,12-13,16H2,1H3.
What are the key properties of 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 417.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108618307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).