methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate

C21H23Cl2FO3S — CID 138485312

IUPACmethyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)CC[C@H]2F)s1
InChIInChI=1S/C21H23Cl2FO3S/c1-26-21(25)20-8-6-17(28-20)3-2-4-18-13(5-7-19(18)24)12-27-16-10-14(22)9-15(23)11-16/h6,8-11,13,18-19H,2-5,7,12H2,1H3/t13-,18-,19-/m1/s1
InChIKeyAUAUSOYJBOAXFP-UPRAQXHNSA-N
MW445.38 g/mol
LogP6.61
Rot. Bonds8

About methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 138485312) has the molecular formula C21H23Cl2FO3S and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID138485312
Molecular FormulaC21H23Cl2FO3S
Molecular Weight445.38 g/mol
Exact Mass444.07
IUPAC Namemethyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)CC[C@H]2F)s1
InChIInChI=1S/C21H23Cl2FO3S/c1-26-21(25)20-8-6-17(28-20)3-2-4-18-13(5-7-19(18)24)12-27-16-10-14(22)9-15(23)11-16/h6,8-11,13,18-19H,2-5,7,12H2,1H3/t13-,18-,19-/m1/s1
InChIKeyAUAUSOYJBOAXFP-UPRAQXHNSA-N
XLogP6.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.38
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate with MolForge

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Related Compounds

5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 138485308
1,3-dichloro-5-[(3-fluorocyclopentyl)methoxy]benzene;ethane;methyl 5-butylthiophene-2-carboxylate
CID 143884275
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,2S,3R,5R)-5-cyano-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 24969104
methyl 5-[3-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfanylmethyl]-3-methylcyclopentyl]propyl]thiophene-2-carboxylate
CID 58358453
methyl 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[(3,5-dichlorophenyl)sulfinylmethyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 58358457
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
propan-2-yl 5-[3-[5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 72536497
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
methyl 5-[3-[(1R,2S,3R,5S)-5-chloro-2-(2-cyclohexylethenyl)-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylate
CID 67379007
5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375989

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate (CID 138485312) is methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](COc3cc(Cl)cc(Cl)c3)CC[C@H]2F)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is AUAUSOYJBOAXFP-UPRAQXHNSA-N. The full InChI is InChI=1S/C21H23Cl2FO3S/c1-26-21(25)20-8-6-17(28-20)3-2-4-18-13(5-7-19(18)24)12-27-16-10-14(22)9-15(23)11-16/h6,8-11,13,18-19H,2-5,7,12H2,1H3/t13-,18-,19-/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 138485312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).