(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H23N3O6S — CID 28630565

IUPAC(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C22H23N3O6S/c26-20(17-7-3-14-32-17)18-19(15-5-1-2-6-16(15)25(29)30)24(22(28)21(18)27)9-4-8-23-10-12-31-13-11-23/h1-3,5-7,14,19,27H,4,8-13H2/t19-/m0/s1
InChIKeyQCJAVZZVRUKSCL-IBGZPJMESA-N
MW457.51 g/mol
LogP2.96
Rot. Bonds8

About (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 28630565) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID28630565
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C22H23N3O6S/c26-20(17-7-3-14-32-17)18-19(15-5-1-2-6-16(15)25(29)30)24(22(28)21(18)27)9-4-8-23-10-12-31-13-11-23/h1-3,5-7,14,19,27H,4,8-13H2/t19-/m0/s1
InChIKeyQCJAVZZVRUKSCL-IBGZPJMESA-N
XLogP2.96
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4678839
(2S)-2-(2,4-dichlorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40977249
2-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 19615284
2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908691
(2S)-4-hydroxy-2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1333033
4-hydroxy-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919233
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1384857
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28799342
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1387516
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-pyridin-3-yl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155621
(2S)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28798218

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 28630565) is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1.
What is the InChIKey of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QCJAVZZVRUKSCL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O6S/c26-20(17-7-3-14-32-17)18-19(15-5-1-2-6-16(15)25(29)30)24(22(28)21(18)27)9-4-8-23-10-12-31-13-11-23/h1-3,5-7,14,19,27H,4,8-13H2/t19-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 457.51 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 28630565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).