2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C31H34N2O6S — CID 3376834

IUPAC2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H34N2O6S/c1-2-38-25-20-23(11-12-24(25)39-21-22-8-4-3-5-9-22)28-27(29(34)26-10-6-19-40-26)30(35)31(36)33(28)14-7-13-32-15-17-37-18-16-32/h3-6,8-12,19-20,28,35H,2,7,13-18,21H2,1H3
InChIKeyFKCRYLNHOKCZDG-UHFFFAOYSA-N
MW562.69 g/mol
LogP5.03
Rot. Bonds12

About 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3376834) has the molecular formula C31H34N2O6S and a molecular weight of 562.69 g/mol. Its IUPAC name is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3376834
Molecular FormulaC31H34N2O6S
Molecular Weight562.69 g/mol
Exact Mass562.21
IUPAC Name2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1
InChIInChI=1S/C31H34N2O6S/c1-2-38-25-20-23(11-12-24(25)39-21-22-8-4-3-5-9-22)28-27(29(34)26-10-6-19-40-26)30(35)31(36)33(28)14-7-13-32-15-17-37-18-16-32/h3-6,8-12,19-20,28,35H,2,7,13-18,21H2,1H3
InChIKeyFKCRYLNHOKCZDG-UHFFFAOYSA-N
XLogP5.03
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.69
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1387516
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3427346
(2S)-4-hydroxy-2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 28798218
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1384857
4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703400
(2R)-2-(3-ethoxyphenyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1084880
4-hydroxy-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919233
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3372731
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697251
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
(2S)-3-(1-benzofuran-2-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1033534

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3376834) is 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is FKCRYLNHOKCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6S/c1-2-38-25-20-23(11-12-24(25)39-21-22-8-4-3-5-9-22)28-27(29(34)26-10-6-19-40-26)30(35)31(36)33(28)14-7-13-32-15-17-37-18-16-32/h3-6,8-12,19-20,28,35H,2,7,13-18,21H2,1H3.
What are the key properties of 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 562.69 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3376834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).