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

C19H19N3O5S — CID 2910322

IUPAC1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,24H,9-10H2,1-2H3
InChIKeyKPOGCFNVCNAJJN-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.80
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2910322) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2910322
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,24H,9-10H2,1-2H3
InChIKeyKPOGCFNVCNAJJN-UHFFFAOYSA-N
XLogP2.80
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.80
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

(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2926224
2-(3-chloro-4-hydroxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108597124
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084878
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 5267360
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3720289
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6996195
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108615515
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-[3-(3-methylbutoxy)phenyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3371134
(2R)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1330667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2910322) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is KPOGCFNVCNAJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,24H,9-10H2,1-2H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 401.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2910322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).