2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C26H26N2O5S — CID 3374589

IUPAC2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C26H26N2O5S/c1-3-13-33-19-8-7-18(15-20(19)32-4-2)23-22(24(29)21-6-5-14-34-21)25(30)26(31)28(23)16-17-9-11-27-12-10-17/h5-12,14-15,23,30H,3-4,13,16H2,1-2H3
InChIKeySPKVLPCKWKBCMF-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.11
Rot. Bonds10

About 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3374589) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID3374589
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc1OCC
InChIInChI=1S/C26H26N2O5S/c1-3-13-33-19-8-7-18(15-20(19)32-4-2)23-22(24(29)21-6-5-14-34-21)25(30)26(31)28(23)16-17-9-11-27-12-10-17/h5-12,14-15,23,30H,3-4,13,16H2,1-2H3
InChIKeySPKVLPCKWKBCMF-UHFFFAOYSA-N
XLogP5.11
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(3,4-diethoxyphenyl)-4-hydroxy-1-(pyridin-3-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 27304806
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3373740
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3372731
2-(3-butoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3263633
(2R)-2-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 9498343
2-(4-butoxy-3-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3399583
2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380921
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3794945
2-(3,4-diethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-2H-pyrrol-5-one
CID 3393555
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(1,3-thiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3379279
1-[2-(diethylamino)ethyl]-2-(3-ethoxy-4-pentoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3380825
2-(4-ethoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4633249

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 3374589) is 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccncc2)cc1OCC.
What is the InChIKey of 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is SPKVLPCKWKBCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-3-13-33-19-8-7-18(15-20(19)32-4-2)23-22(24(29)21-6-5-14-34-21)25(30)26(31)28(23)16-17-9-11-27-12-10-17/h5-12,14-15,23,30H,3-4,13,16H2,1-2H3.
What are the key properties of 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 478.57 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-propoxyphenyl)-4-hydroxy-1-(pyridin-4-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3374589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).