(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

C24H25N2O5S+ — CID 6959629

IUPAC(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1cc2ccccc2o1
InChIInChI=1S/C24H24N2O5S/c27-22(18-15-16-5-1-2-6-17(16)31-18)20-21(19-7-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-30-13-11-25/h1-3,5-7,14-15,21,28H,4,8-13H2/p+1/t21-/m0/s1
InChIKeyYWGISLBSIFWGDS-NRFANRHFSA-O
MW453.54 g/mol
LogP2.38
Rot. Bonds7

About (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (PubChem CID 6959629) has the molecular formula C24H25N2O5S+ and a molecular weight of 453.54 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
PubChem CID6959629
Molecular FormulaC24H25N2O5S+
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
SMILESO=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1cc2ccccc2o1
InChIInChI=1S/C24H24N2O5S/c27-22(18-15-16-5-1-2-6-17(16)31-18)20-21(19-7-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-30-13-11-25/h1-3,5-7,14-15,21,28H,4,8-13H2/p+1/t21-/m0/s1
InChIKeyYWGISLBSIFWGDS-NRFANRHFSA-O
XLogP2.38
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-pentyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624378
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-propyl-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108624291
(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6959633
3-(1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3487292
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-phenylethyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 3318083
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6959634
2-(4-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4756242
3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 3944046
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 661937
4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-propan-2-ylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4751460
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
3-(1-benzofuran-2-carbonyl)-1-(5-chloro-2-hydroxyphenyl)-4-hydroxy-2-thiophen-2-yl-2H-pyrrol-5-one
CID 108588137

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one (CID 6959629) is (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is O=C(C1=C(O)C(=O)N(CCC[NH+]2CCOCC2)[C@H]1c1cccs1)c1cc2ccccc2o1.
What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
The InChIKey is YWGISLBSIFWGDS-NRFANRHFSA-O. The full InChI is InChI=1S/C24H24N2O5S/c27-22(18-15-16-5-1-2-6-17(16)31-18)20-21(19-7-3-14-32-19)26(24(29)23(20)28)9-4-8-25-10-12-30-13-11-25/h1-3,5-7,14-15,21,28H,4,8-13H2/p+1/t21-/m0/s1.
What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one?
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one has a molecular weight of 453.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one is sourced from PubChem (CID 6959629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).