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

C21H21N3O6S — CID 2909582

IUPAC4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C21H21N3O6S/c25-19(16-2-1-13-31-16)17-18(14-3-5-15(6-4-14)24(28)29)23(21(27)20(17)26)8-7-22-9-11-30-12-10-22/h1-6,13,18,26H,7-12H2
InChIKeyMBCVHPFSMIMELC-UHFFFAOYSA-N
MW443.48 g/mol
LogP2.57
Rot. Bonds7

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

4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 2909582) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID2909582
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C21H21N3O6S/c25-19(16-2-1-13-31-16)17-18(14-3-5-15(6-4-14)24(28)29)23(21(27)20(17)26)8-7-22-9-11-30-12-10-22/h1-6,13,18,26H,7-12H2
InChIKeyMBCVHPFSMIMELC-UHFFFAOYSA-N
XLogP2.57
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 52.57
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 2909582) is 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is MBCVHPFSMIMELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c25-19(16-2-1-13-31-16)17-18(14-3-5-15(6-4-14)24(28)29)23(21(27)20(17)26)8-7-22-9-11-30-12-10-22/h1-6,13,18,26H,7-12H2.
What are the key properties of 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 443.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2909582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).