4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C21H17NO4S2 — CID 108588454

IUPAC4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)c1
InChIInChI=1S/C21H17NO4S2/c1-26-14-6-2-5-13(11-14)12-22-18(15-7-3-9-27-15)17(20(24)21(22)25)19(23)16-8-4-10-28-16/h2-11,18,24H,12H2,1H3
InChIKeyLRJVXSQCPPCHDQ-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.60
Rot. Bonds6

About 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one

4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 108588454) has the molecular formula C21H17NO4S2 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID108588454
Molecular FormulaC21H17NO4S2
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESCOc1cccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)c1
InChIInChI=1S/C21H17NO4S2/c1-26-14-6-2-5-13(11-14)12-22-18(15-7-3-9-27-15)17(20(24)21(22)25)19(23)16-8-4-10-28-16/h2-11,18,24H,12H2,1H3
InChIKeyLRJVXSQCPPCHDQ-UHFFFAOYSA-N
XLogP4.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108699734
4-hydroxy-2-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2909843
4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108594105
1-butyl-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857938
2-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108694765
1-benzyl-4-hydroxy-2-(3-phenylmethoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3368444
1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108689246
2-(4-tert-butylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108719201
1-benzyl-4-hydroxy-2-(3-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4120170
4-hydroxy-2-(4-methoxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3694971
2-(2,5-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4633721

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 108588454) is 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is COc1cccc(CN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)c1.
What is the InChIKey of 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is LRJVXSQCPPCHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S2/c1-26-14-6-2-5-13(11-14)12-22-18(15-7-3-9-27-15)17(20(24)21(22)25)19(23)16-8-4-10-28-16/h2-11,18,24H,12H2,1H3.
What are the key properties of 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 411.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108588454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).