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

C22H21NO6S — CID 40928412

IUPACmethyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-22(27)14-8-6-13(7-9-14)18-17(19(24)16-5-3-11-30-16)20(25)21(26)23(18)12-15-4-2-10-29-15/h3,5-9,11,15,18,25H,2,4,10,12H2,1H3/t15-,18-/m0/s1
InChIKeyJOOYMSQXXGQART-YJBOKZPZSA-N
MW427.48 g/mol
LogP3.29
Rot. Bonds6

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

methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate (PubChem CID 40928412) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
PubChem CID40928412
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Namemethyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H21NO6S/c1-28-22(27)14-8-6-13(7-9-14)18-17(19(24)16-5-3-11-30-16)20(25)21(26)23(18)12-15-4-2-10-29-15/h3,5-9,11,15,18,25H,2,4,10,12H2,1H3/t15-,18-/m0/s1
InChIKeyJOOYMSQXXGQART-YJBOKZPZSA-N
XLogP3.29
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(4-tert-butylphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 7008892
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 34311503
(2R)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 980850
methyl 4-[(2S)-4-hydroxy-1-(2-methoxyethyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate
CID 51688454
(2S)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 97037732
2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3894246
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)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
(2S)-2-(4-ethylphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1080434
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634202

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate (CID 40928412) is methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
The InChIKey is JOOYMSQXXGQART-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-28-22(27)14-8-6-13(7-9-14)18-17(19(24)16-5-3-11-30-16)20(25)21(26)23(18)12-15-4-2-10-29-15/h3,5-9,11,15,18,25H,2,4,10,12H2,1H3/t15-,18-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate?
methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-hydroxy-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophene-2-carbonyl)-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 40928412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).