2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H24N2O5S — CID 2917409

IUPAC2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C21H24N2O5S/c1-22(2)10-11-23-17(13-7-5-8-14(27-3)20(13)28-4)16(19(25)21(23)26)18(24)15-9-6-12-29-15/h5-9,12,17,25H,10-11H2,1-4H3
InChIKeyINXWUTKNKFIWLP-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.91
Rot. Bonds8

About 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2917409) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2917409
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC
InChIInChI=1S/C21H24N2O5S/c1-22(2)10-11-23-17(13-7-5-8-14(27-3)20(13)28-4)16(19(25)21(23)26)18(24)15-9-6-12-29-15/h5-9,12,17,25H,10-11H2,1-4H3
InChIKeyINXWUTKNKFIWLP-UHFFFAOYSA-N
XLogP2.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2917409) is 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1OC.
What is the InChIKey of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is INXWUTKNKFIWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(2)10-11-23-17(13-7-5-8-14(27-3)20(13)28-4)16(19(25)21(23)26)18(24)15-9-6-12-29-15/h5-9,12,17,25H,10-11H2,1-4H3.
What are the key properties of 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 416.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2917409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).