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

C20H22N2O4S — CID 108615515

IUPAC2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-21(2)14-8-6-13(7-9-14)17-16(18(23)15-5-4-12-27-15)19(24)20(25)22(17)10-11-26-3/h4-9,12,17,24H,10-11H2,1-3H3
InChIKeyKVEXVAMGSBJKAH-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.04
Rot. Bonds7

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

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108615515) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108615515
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H22N2O4S/c1-21(2)14-8-6-13(7-9-14)17-16(18(23)15-5-4-12-27-15)19(24)20(25)22(17)10-11-26-3/h4-9,12,17,24H,10-11H2,1-3H3
InChIKeyKVEXVAMGSBJKAH-UHFFFAOYSA-N
XLogP3.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40928181
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3372731
4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108586116
(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7461498
1-(3,5-dimethoxyphenyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108705488
methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065435
methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
2-[4-(dimethylamino)phenyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4735106

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 108615515) is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is KVEXVAMGSBJKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-21(2)14-8-6-13(7-9-14)17-16(18(23)15-5-4-12-27-15)19(24)20(25)22(17)10-11-26-3/h4-9,12,17,24H,10-11H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 386.47 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108615515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).