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

C21H17NO3S2 — CID 108622633

IUPAC1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1C
InChIInChI=1S/C21H17NO3S2/c1-12-7-8-14(11-13(12)2)22-18(15-5-3-9-26-15)17(20(24)21(22)25)19(23)16-6-4-10-27-16/h3-11,18,24H,1-2H3
InChIKeyCPYOQGXJPGRLRO-UHFFFAOYSA-N
MW395.51 g/mol
LogP5.21
Rot. Bonds4

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

1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108622633) has the molecular formula C21H17NO3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108622633
Molecular FormulaC21H17NO3S2
Molecular Weight395.51 g/mol
Exact Mass395.06
IUPAC Name1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1C
InChIInChI=1S/C21H17NO3S2/c1-12-7-8-14(11-13(12)2)22-18(15-5-3-9-26-15)17(20(24)21(22)25)19(23)16-6-4-10-27-16/h3-11,18,24H,1-2H3
InChIKeyCPYOQGXJPGRLRO-UHFFFAOYSA-N
XLogP5.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
CID 45123660
4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzenesulfonamide
CID 108671712
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360227
1-(4-fluorophenyl)-4-hydroxy-2-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108618583
(2R)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-phenyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360202
4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108658214
4-hydroxy-1-(4-methylphenyl)-2-pyridin-2-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108626407
(2S)-1-(3-chloro-4-methoxyphenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34360217
4-hydroxy-2-(2-methylphenyl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685252
4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687165
1-(3,4-difluorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108587403
1-(4-fluorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108616422

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108622633) is 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is Cc1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is CPYOQGXJPGRLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3S2/c1-12-7-8-14(11-13(12)2)22-18(15-5-3-9-26-15)17(20(24)21(22)25)19(23)16-6-4-10-27-16/h3-11,18,24H,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 395.51 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108622633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).