1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H24N2O4S — CID 2910268

IUPAC1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-22(2)11-5-12-23-18(14-7-9-15(27-3)10-8-14)17(20(25)21(23)26)19(24)16-6-4-13-28-16/h4,6-10,13,18,25H,5,11-12H2,1-3H3
InChIKeyVPHXNKREYYLFFS-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.29
Rot. Bonds8

About 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2910268) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2910268
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C21H24N2O4S/c1-22(2)11-5-12-23-18(14-7-9-15(27-3)10-8-14)17(20(25)21(23)26)19(24)16-6-4-13-28-16/h4,6-10,13,18,25H,5,11-12H2,1-3H3
InChIKeyVPHXNKREYYLFFS-UHFFFAOYSA-N
XLogP3.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2910268) is 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is VPHXNKREYYLFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-22(2)11-5-12-23-18(14-7-9-15(27-3)10-8-14)17(20(25)21(23)26)19(24)16-6-4-13-28-16/h4,6-10,13,18,25H,5,11-12H2,1-3H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 400.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2910268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).