(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C20H21NO5S — CID 7461498

IUPAC(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C20H21NO5S/c1-13-4-6-14(7-5-13)17-16(18(23)15-3-2-12-27-15)19(24)20(25)21(17)8-10-26-11-9-22/h2-7,12,17,22,24H,8-11H2,1H3/t17-/m0/s1
InChIKeyCGBONGOABLERNL-KRWDZBQOSA-N
MW387.46 g/mol
LogP2.64
Rot. Bonds8

About (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 7461498) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
PubChem CID7461498
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
SMILESCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C20H21NO5S/c1-13-4-6-14(7-5-13)17-16(18(23)15-3-2-12-27-15)19(24)20(25)21(17)8-10-26-11-9-22/h2-7,12,17,22,24H,8-11H2,1H3/t17-/m0/s1
InChIKeyCGBONGOABLERNL-KRWDZBQOSA-N
XLogP2.64
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065435
methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 41065239
4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3650023
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804
4-hydroxy-2-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3854736
4-hydroxy-2-(4-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793585
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2R)-4-hydroxy-2-(4-iodophenyl)-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 40928181
2-(4-fluorophenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 2919070
4-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3281088
(2S)-4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1155611

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 7461498) is (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is CGBONGOABLERNL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13-4-6-14(7-5-13)17-16(18(23)15-3-2-12-27-15)19(24)20(25)21(17)8-10-26-11-9-22/h2-7,12,17,22,24H,8-11H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 387.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7461498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).