1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C21H23N3O5S — CID 2926224

IUPAC1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5S/c1-3-22(4-2)10-11-23-18(14-7-5-8-15(13-14)24(28)29)17(20(26)21(23)27)19(25)16-9-6-12-30-16/h5-9,12-13,18,26H,3-4,10-11H2,1-2H3
InChIKeyRXKDRJHBTFMNCX-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.58
Rot. Bonds9

About 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2926224) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2926224
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5S/c1-3-22(4-2)10-11-23-18(14-7-5-8-15(13-14)24(28)29)17(20(26)21(23)27)19(25)16-9-6-12-30-16/h5-9,12-13,18,26H,3-4,10-11H2,1-2H3
InChIKeyRXKDRJHBTFMNCX-UHFFFAOYSA-N
XLogP3.58
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7381816
(2S)-1-[2-(diethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6553032
(2R)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799556
1-[2-(diethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926234
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2910322
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 2926311
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 1357283
1-[2-(diethylamino)ethyl]-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371244
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 2918309
(2R)-4-hydroxy-2-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1330531
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926212

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2926224) is 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is RXKDRJHBTFMNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-3-22(4-2)10-11-23-18(14-7-5-8-15(13-14)24(28)29)17(20(26)21(23)27)19(25)16-9-6-12-30-16/h5-9,12-13,18,26H,3-4,10-11H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 429.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2926224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).