5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid

C23H23ClO6S — CID 59860497

IUPAC5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCC(=O)OCc1cc(Cl)cc(OC[C@H]2C(=O)C=CC2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H23ClO6S/c1-14(25)29-12-15-9-17(24)11-18(10-15)30-13-20-16(5-7-21(20)26)3-2-4-19-6-8-22(31-19)23(27)28/h5-11,16,20H,2-4,12-13H2,1H3,(H,27,28)/t16?,20-/m1/s1
InChIKeyNGOVDCJJTNZSRW-OTOKDRCRSA-N
MW462.95 g/mol
LogP4.94
Rot. Bonds10

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

5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 59860497) has the molecular formula C23H23ClO6S and a molecular weight of 462.95 g/mol. Its IUPAC name is 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
PubChem CID59860497
Molecular FormulaC23H23ClO6S
Molecular Weight462.95 g/mol
Exact Mass462.09
IUPAC Name5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
SMILESCC(=O)OCc1cc(Cl)cc(OC[C@H]2C(=O)C=CC2CCCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C23H23ClO6S/c1-14(25)29-12-15-9-17(24)11-18(10-15)30-13-20-16(5-7-21(20)26)3-2-4-19-6-8-22(31-19)23(27)28/h5-11,16,20H,2-4,12-13H2,1H3,(H,27,28)/t16?,20-/m1/s1
InChIKeyNGOVDCJJTNZSRW-OTOKDRCRSA-N
XLogP4.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
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-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
methyl 2-[3-[5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]-2,3-dihydrothiophene-5-carboxylate
CID 143891683
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
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
5-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
CID 143727848
5-[3-[(1S,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104
5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 138485308
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123734924

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid (CID 59860497) is 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is CC(=O)OCc1cc(Cl)cc(OC[C@H]2C(=O)C=CC2CCCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
The InChIKey is NGOVDCJJTNZSRW-OTOKDRCRSA-N. The full InChI is InChI=1S/C23H23ClO6S/c1-14(25)29-12-15-9-17(24)11-18(10-15)30-13-20-16(5-7-21(20)26)3-2-4-19-6-8-22(31-19)23(27)28/h5-11,16,20H,2-4,12-13H2,1H3,(H,27,28)/t16?,20-/m1/s1.
What are the key properties of 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid?
5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 462.95 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59860497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).