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

C21H21ClO5S — CID 143891659

IUPAC5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C=CC(=O)C2COc2cc(Cl)cc(CO)c2)s1
InChIInChI=1S/C21H21ClO5S/c22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26/h4-10,14,18,23H,1-3,11-12H2,(H,25,26)/t14-,18?/m0/s1
InChIKeyNVUMARYHMXISIW-PIVQAISJSA-N
MW420.91 g/mol
LogP4.36
Rot. Bonds9

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

5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 143891659) has the molecular formula C21H21ClO5S and a molecular weight of 420.91 g/mol. Its IUPAC name is 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID143891659
Molecular FormulaC21H21ClO5S
Molecular Weight420.91 g/mol
Exact Mass420.08
IUPAC Name5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@H]2C=CC(=O)C2COc2cc(Cl)cc(CO)c2)s1
InChIInChI=1S/C21H21ClO5S/c22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26/h4-10,14,18,23H,1-3,11-12H2,(H,25,26)/t14-,18?/m0/s1
InChIKeyNVUMARYHMXISIW-PIVQAISJSA-N
XLogP4.36
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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,5S)-5-[[3-(hydroxymethyl)-5-methylphenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 71154814
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-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
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-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 72536497
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104
methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate
CID 143891683
5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 138485308
5-[3-[(1R,2R,3R,5R)-2-[(E)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 44512833

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 143891659) is 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@H]2C=CC(=O)C2COc2cc(Cl)cc(CO)c2)s1.
What is the InChIKey of 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is NVUMARYHMXISIW-PIVQAISJSA-N. The full InChI is InChI=1S/C21H21ClO5S/c22-15-8-13(11-23)9-16(10-15)27-12-18-14(4-6-19(18)24)2-1-3-17-5-7-20(28-17)21(25)26/h4-10,14,18,23H,1-3,11-12H2,(H,25,26)/t14-,18?/m0/s1.
What are the key properties of 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 420.91 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 143891659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).