(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C20H21NO6S — CID 7394845

IUPAC(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H21NO6S/c1-26-9-4-8-21-17(12-6-7-13(22)14(11-12)27-2)16(19(24)20(21)25)18(23)15-5-3-10-28-15/h3,5-7,10-11,17,22,24H,4,8-9H2,1-2H3/t17-/m0/s1
InChIKeyLGFIEFJYEBLOAS-KRWDZBQOSA-N
MW403.46 g/mol
LogP3.08
Rot. Bonds8

About (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 7394845) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID7394845
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C20H21NO6S/c1-26-9-4-8-21-17(12-6-7-13(22)14(11-12)27-2)16(19(24)20(21)25)18(23)15-5-3-10-28-15/h3,5-7,10-11,17,22,24H,4,8-9H2,1-2H3/t17-/m0/s1
InChIKeyLGFIEFJYEBLOAS-KRWDZBQOSA-N
XLogP3.08
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3650023
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008321
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1384857
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 44857931
(2S)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 124605777
2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-propan-2-yloxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108690089
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3372731
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
4-hydroxy-1-(3-methoxypropyl)-2-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108586116
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
(2S)-2-(3,4-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1281446

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 7394845) is (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is LGFIEFJYEBLOAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-26-9-4-8-21-17(12-6-7-13(22)14(11-12)27-2)16(19(24)20(21)25)18(23)15-5-3-10-28-15/h3,5-7,10-11,17,22,24H,4,8-9H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 403.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-methoxypropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7394845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).