2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C22H25NO5S — CID 46949380

IUPAC2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(OCC)cc1
InChIInChI=1S/C22H25NO5S/c1-3-27-13-6-12-23-19(15-8-10-16(11-9-15)28-4-2)18(21(25)22(23)26)20(24)17-7-5-14-29-17/h5,7-11,14,19,25H,3-4,6,12-13H2,1-2H3
InChIKeyQCFOFAQJHBVBCX-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.15
Rot. Bonds10

About 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 46949380) has the molecular formula C22H25NO5S and a molecular weight of 415.51 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID46949380
Molecular FormulaC22H25NO5S
Molecular Weight415.51 g/mol
Exact Mass415.15
IUPAC Name2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(OCC)cc1
InChIInChI=1S/C22H25NO5S/c1-3-27-13-6-12-23-19(15-8-10-16(11-9-15)28-4-2)18(21(25)22(23)26)20(24)17-7-5-14-29-17/h5,7-11,14,19,25H,3-4,6,12-13H2,1-2H3
InChIKeyQCFOFAQJHBVBCX-UHFFFAOYSA-N
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-4-hydroxy-1-pentyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108635790
2-(4-ethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 102565230
3-acetyl-2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-2H-pyrrol-5-one
CID 51138457
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1325020
4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108586116
(2S)-1-[3-(diethylamino)propyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 9498540
1-[(4-ethoxyphenyl)methyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108689246
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
(2R)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(4-propoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7472674
(2R)-1-[3-(dimethylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6549550
2-(4-ethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2917799

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 46949380) is 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)C1c1ccc(OCC)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is QCFOFAQJHBVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5S/c1-3-27-13-6-12-23-19(15-8-10-16(11-9-15)28-4-2)18(21(25)22(23)26)20(24)17-7-5-14-29-17/h5,7-11,14,19,25H,3-4,6,12-13H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 415.51 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-(3-ethoxypropyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 46949380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).