methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate

C21H21NO7S — CID 41065435

IUPACmethyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C21H21NO7S/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-12-30-15)19(25)20(26)22(17)8-10-29-11-9-23/h2-7,12,17,23,25H,8-11H2,1H3/t17-/m0/s1
InChIKeyXNGSMRVCBRNQCC-KRWDZBQOSA-N
MW431.47 g/mol
LogP2.12
Rot. Bonds9

About methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate

methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 41065435) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
PubChem CID41065435
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Namemethyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1
InChIInChI=1S/C21H21NO7S/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-12-30-15)19(25)20(26)22(17)8-10-29-11-9-23/h2-7,12,17,23,25H,8-11H2,1H3/t17-/m0/s1
InChIKeyXNGSMRVCBRNQCC-KRWDZBQOSA-N
XLogP2.12
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(2R)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 41065434
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7461498
(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
methyl 4-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 7461693
(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
methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 40928412
2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(2-methoxyethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 108615515
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 4977983
(2R)-4-hydroxy-1-(3-methoxypropyl)-2-(4-methylphenyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7403804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate (CID 41065435) is methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1.
What is the InChIKey of methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is XNGSMRVCBRNQCC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-28-21(27)14-6-4-13(5-7-14)17-16(18(24)15-3-2-12-30-15)19(25)20(26)22(17)8-10-29-11-9-23/h2-7,12,17,23,25H,8-11H2,1H3/t17-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 431.47 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 41065435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).