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

C25H28N2O5S — CID 28799342

IUPAC(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2/t22-/m0/s1
InChIKeyCQPZLOSHQMKQBK-QFIPXVFZSA-N
MW468.58 g/mol
LogP3.61
Rot. Bonds10

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

(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 28799342) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID28799342
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESC=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1
InChIInChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2/t22-/m0/s1
InChIKeyCQPZLOSHQMKQBK-QFIPXVFZSA-N
XLogP3.61
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768309
(2R)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28768305
4-hydroxy-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919233
(2R)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084880
(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2-(3-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 28532431
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1387516
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1384857
2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2908691
2-[3,4-bis(ethenoxy)phenyl]-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 148937239
1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3684817
1-(furan-2-ylmethyl)-4-hydroxy-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3257855
(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-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 28799342) is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)c1.
What is the InChIKey of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is CQPZLOSHQMKQBK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-2-13-32-19-7-3-6-18(17-19)22-21(23(28)20-8-4-16-33-20)24(29)25(30)27(22)10-5-9-26-11-14-31-15-12-26/h2-4,6-8,16-17,22,29H,1,5,9-15H2/t22-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 468.58 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-prop-2-enoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 28799342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).