(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one

C24H26N2O4S — CID 28699337

IUPAC(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1
InChIInChI=1S/C24H26N2O4S/c27-19(10-9-18-6-2-1-3-7-18)21-22(20-8-4-17-31-20)26(24(29)23(21)28)12-5-11-25-13-15-30-16-14-25/h1-4,6-10,17,22,28H,5,11-16H2/b10-9+/t22-/m1/s1
InChIKeyDYIHZWVQRQSWPO-DGSRBQDKSA-N
MW438.55 g/mol
LogP3.45
Rot. Bonds8

About (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one

(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 28699337) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID28699337
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1
InChIInChI=1S/C24H26N2O4S/c27-19(10-9-18-6-2-1-3-7-18)21-22(20-8-4-17-31-20)26(24(29)23(21)28)12-5-11-25-13-15-30-16-14-25/h1-4,6-10,17,22,28H,5,11-16H2/b10-9+/t22-/m1/s1
InChIKeyDYIHZWVQRQSWPO-DGSRBQDKSA-N
XLogP3.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-4-yl-2H-pyrrol-5-one
CID 18829089
2-(furan-2-yl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 18829093
2-(2-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3268381
(2R)-2-(2-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28699307
(2R)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28699045
4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(2-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4678839
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5196072
1-[3-(diethylamino)propyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one
CID 18829087
(2R)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28718738
4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190016
4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697259
(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28716696

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one (CID 28699337) is (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1.
What is the InChIKey of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is DYIHZWVQRQSWPO-DGSRBQDKSA-N. The full InChI is InChI=1S/C24H26N2O4S/c27-19(10-9-18-6-2-1-3-7-18)21-22(20-8-4-17-31-20)26(24(29)23(21)28)12-5-11-25-13-15-30-16-14-25/h1-4,6-10,17,22,28H,5,11-16H2/b10-9+/t22-/m1/s1.
What are the key properties of (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 438.55 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 28699337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).