methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate

C21H22O5S — CID 143727848

IUPACmethyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC2C(=O)C=CC2COc2cc(C)cc(O)c2)s1
InChIInChI=1S/C21H22O5S/c1-13-9-15(22)11-16(10-13)26-12-14-3-7-19(23)18(14)6-4-17-5-8-20(27-17)21(24)25-2/h3,5,7-11,14,18,22H,4,6,12H2,1-2H3
InChIKeyHIGZIUYXEUQCFO-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.93
Rot. Bonds7

About methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate

methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate (PubChem CID 143727848) has the molecular formula C21H22O5S and a molecular weight of 386.47 g/mol. Its IUPAC name is methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
PubChem CID143727848
Molecular FormulaC21H22O5S
Molecular Weight386.47 g/mol
Exact Mass386.12
IUPAC Namemethyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC2C(=O)C=CC2COc2cc(C)cc(O)c2)s1
InChIInChI=1S/C21H22O5S/c1-13-9-15(22)11-16(10-13)26-12-14-3-7-19(23)18(14)6-4-17-5-8-20(27-17)21(24)25-2/h3,5,7-11,14,18,22H,4,6,12H2,1-2H3
InChIKeyHIGZIUYXEUQCFO-UHFFFAOYSA-N
XLogP3.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 143884307
5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 71154814
5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59860497
5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 138485312
methyl 5-(3-bromopropyl)thiophene-2-carboxylate
CID 10777926
methyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 23339561
methyl 5-[3-[(1R,2S,3R,5S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 59468157
1,3-dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene;ethane;methyl 5-butylthiophene-2-carboxylate
CID 143884275

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate (CID 143727848) is methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC2C(=O)C=CC2COc2cc(C)cc(O)c2)s1.
What is the InChIKey of methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate?
The InChIKey is HIGZIUYXEUQCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5S/c1-13-9-15(22)11-16(10-13)26-12-14-3-7-19(23)18(14)6-4-17-5-8-20(27-17)21(24)25-2/h3,5,7-11,14,18,22H,4,6,12H2,1-2H3.
What are the key properties of methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate?
methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 143727848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).