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

C24H25ClO6S — CID 143884307

IUPACmethyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC2C(=O)C=C[C@@H]2COc2cc(Cl)cc(COC(C)=O)c2)s1
InChIInChI=1S/C24H25ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-17-6-8-22(27)21(17)5-3-4-20-7-9-23(32-20)24(28)29-2/h6-12,17,21H,3-5,13-14H2,1-2H3/t17-,21?/m1/s1
InChIKeySLZJBOAKCPZCMV-OQHSHRKDSA-N
MW476.98 g/mol
LogP5.02
Rot. Bonds10

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

methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate (PubChem CID 143884307) has the molecular formula C24H25ClO6S and a molecular weight of 476.98 g/mol. Its IUPAC name is methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
PubChem CID143884307
Molecular FormulaC24H25ClO6S
Molecular Weight476.98 g/mol
Exact Mass476.11
IUPAC Namemethyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCCC2C(=O)C=C[C@@H]2COc2cc(Cl)cc(COC(C)=O)c2)s1
InChIInChI=1S/C24H25ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-17-6-8-22(27)21(17)5-3-4-20-7-9-23(32-20)24(28)29-2/h6-12,17,21H,3-5,13-14H2,1-2H3/t17-,21?/m1/s1
InChIKeySLZJBOAKCPZCMV-OQHSHRKDSA-N
XLogP5.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.98
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate with MolForge

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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)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
methyl 5-[2-[2-[(3-hydroxy-5-methylphenoxy)methyl]-5-oxocyclopent-3-en-1-yl]ethyl]thiophene-2-carboxylate
CID 143727848
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
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-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
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
dichloromethane;methyl 5-[3-[(2S,3R,5R)-5-chloro-2-[(3-chloro-5-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 123734924
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-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 138485312
1,3-dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene;ethane;methyl 5-butylthiophene-2-carboxylate
CID 143884275
propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 72536497

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate (CID 143884307) is methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCCC2C(=O)C=C[C@@H]2COc2cc(Cl)cc(COC(C)=O)c2)s1.
What is the InChIKey of methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate?
The InChIKey is SLZJBOAKCPZCMV-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H25ClO6S/c1-15(26)30-13-16-10-18(25)12-19(11-16)31-14-17-6-8-22(27)21(17)5-3-4-20-7-9-23(32-20)24(28)29-2/h6-12,17,21H,3-5,13-14H2,1-2H3/t17-,21?/m1/s1.
What are the key properties of methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate has a molecular weight of 476.98 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(2S)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-oxocyclopent-3-en-1-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 143884307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).