5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C22H24O5S — CID 71154814

IUPAC5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCc1cc(CO)cc(OC[C@H]2C(=O)C=C[C@@H]2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H24O5S/c1-14-9-15(12-23)11-17(10-14)27-13-19-16(5-7-20(19)24)3-2-4-18-6-8-21(28-18)22(25)26/h5-11,16,19,23H,2-4,12-13H2,1H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyUUSOESCCVUPPKR-QFBILLFUSA-N
MW400.50 g/mol
LogP4.02
Rot. Bonds9

About 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 71154814) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID71154814
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCc1cc(CO)cc(OC[C@H]2C(=O)C=C[C@@H]2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C22H24O5S/c1-14-9-15(12-23)11-17(10-14)27-13-19-16(5-7-20(19)24)3-2-4-18-6-8-21(28-18)22(25)26/h5-11,16,19,23H,2-4,12-13H2,1H3,(H,25,26)/t16-,19+/m0/s1
InChIKeyUUSOESCCVUPPKR-QFBILLFUSA-N
XLogP4.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59860497
methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
CID 143727848
methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
CID 143884307
acetonitrile;5-[3-[(2S)-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylic acid;ethyl acetate;methyl 5-[3-[(2S)-2-[(3-chloro-5-ethylphenoxy)methyl]-3-oxocyclopentyl]propyl]thiophene-2-carboxylate
CID 161357567
5-[3-[1-[2-(3,5-dimethylphenyl)ethyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylic acid
CID 59582105
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68725536
5-[[3-(hydroxymethyl)phenoxy]methyl]thiophene-2-carboxylic acid
CID 55183087
5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375989
5-[3-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[2-(3-hydroxy-5-methylphenyl)ethenyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 123353886
5-[3-[(1S,5S)-5-[4-[1-[(4-methoxyphenyl)methoxy]hexyl]phenyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 123956545
5-[3-[5-chloro-3-hydroxy-2-[(3-propylphenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375988

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 71154814) is 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is Cc1cc(CO)cc(OC[C@H]2C(=O)C=C[C@@H]2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is UUSOESCCVUPPKR-QFBILLFUSA-N. The full InChI is InChI=1S/C22H24O5S/c1-14-9-15(12-23)11-17(10-14)27-13-19-16(5-7-20(19)24)3-2-4-18-6-8-21(28-18)22(25)26/h5-11,16,19,23H,2-4,12-13H2,1H3,(H,25,26)/t16-,19+/m0/s1.
What are the key properties of 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 400.50 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 71154814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).