1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H23NO6S — CID 4141020

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H23NO6S/c1-31-18-10-5-15(14-19(18)32-2)11-12-26-22(16-6-8-17(27)9-7-16)21(24(29)25(26)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,27,29H,11-12H2,1-2H3
InChIKeyRBVQKSYIAZTWSD-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.29
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4141020) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4141020
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(O)cc2)cc1OC
InChIInChI=1S/C25H23NO6S/c1-31-18-10-5-15(14-19(18)32-2)11-12-26-22(16-6-8-17(27)9-7-16)21(24(29)25(26)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,27,29H,11-12H2,1-2H3
InChIKeyRBVQKSYIAZTWSD-UHFFFAOYSA-N
XLogP4.29
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3690381
(2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1496444
4-hydroxy-2-(4-hydroxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3400190
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3281088
4-hydroxy-2-(4-methoxyphenyl)-1-(2-phenylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3694971
4-hydroxy-2-(4-methoxy-3-phenylmethoxyphenyl)-1-propyl-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108703400
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108699734
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 124605777

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4141020) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)C2c2ccc(O)cc2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is RBVQKSYIAZTWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-31-18-10-5-15(14-19(18)32-2)11-12-26-22(16-6-8-17(27)9-7-16)21(24(29)25(26)30)23(28)20-4-3-13-33-20/h3-10,13-14,22,27,29H,11-12H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 465.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4141020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).