(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H34N2O4S — CID 28604526

IUPAC(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1
InChIInChI=1S/C26H34N2O4S/c1-6-27(7-2)12-13-28-23(21-9-8-14-33-21)22(25(30)26(28)31)24(29)19-10-11-20(18(5)15-19)32-16-17(3)4/h8-11,14-15,17,23,29H,6-7,12-13,16H2,1-5H3/t23-/m1/s1
InChIKeyCBIFXMDVFCYLJG-HSZRJFAPSA-N
MW470.64 g/mol
LogP4.85
Rot. Bonds10

About (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 28604526) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID28604526
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1
InChIInChI=1S/C26H34N2O4S/c1-6-27(7-2)12-13-28-23(21-9-8-14-33-21)22(25(30)26(28)31)24(29)19-10-11-20(18(5)15-19)32-16-17(3)4/h8-11,14-15,17,23,29H,6-7,12-13,16H2,1-5H3/t23-/m1/s1
InChIKeyCBIFXMDVFCYLJG-HSZRJFAPSA-N
XLogP4.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3795095
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624445
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 45099981
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 28606912
(4Z)-1-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624469
(4E)-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108603103
(4Z)-1-[2-(diethylamino)ethyl]-5-(furan-2-yl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108656903
(4E,5S)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378736
(4E,5R)-5-(4-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98378735
(5R)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 1168916
(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 6310267
1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 3637860

Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 28604526) is (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccs1.
What is the InChIKey of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CBIFXMDVFCYLJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-6-27(7-2)12-13-28-23(21-9-8-14-33-21)22(25(30)26(28)31)24(29)19-10-11-20(18(5)15-19)32-16-17(3)4/h8-11,14-15,17,23,29H,6-7,12-13,16H2,1-5H3/t23-/m1/s1.
What are the key properties of (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 470.64 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 28604526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).