5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

C21H21Cl2NO3S — CID 138485308

IUPAC5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1CC[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C21H21Cl2NO3S/c22-15-8-16(23)10-17(9-15)27-12-14-5-4-13(11-24)19(14)3-1-2-18-6-7-20(28-18)21(25)26/h6-10,13-14,19H,1-5,12H2,(H,25,26)/t13-,14+,19-/m0/s1
InChIKeyGGZRHRNOPYVUMK-KSMMKXTCSA-N
MW438.38 g/mol
LogP6.32
Rot. Bonds8

About 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 138485308) has the molecular formula C21H21Cl2NO3S and a molecular weight of 438.38 g/mol. Its IUPAC name is 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID138485308
Molecular FormulaC21H21Cl2NO3S
Molecular Weight438.38 g/mol
Exact Mass437.06
IUPAC Name5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESN#C[C@@H]1CC[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1
InChIInChI=1S/C21H21Cl2NO3S/c22-15-8-16(23)10-17(9-15)27-12-14-5-4-13(11-24)19(14)3-1-2-18-6-7-20(28-18)21(25)26/h6-10,13-14,19H,1-5,12H2,(H,25,26)/t13-,14+,19-/m0/s1
InChIKeyGGZRHRNOPYVUMK-KSMMKXTCSA-N
XLogP6.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid with MolForge

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Related Compounds

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,5R)-2-[(3,5-dichlorophenoxy)methyl]-5-fluorocyclopentyl]propyl]thiophene-2-carboxylate
CID 138485312
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
5-[3-[(1S,2S,3R,5S)-5-cyano-3-hydroxy-2-(2-phenylethynyl)cyclopentyl]propyl]thiophene-2-carboxylic acid
CID 68724784
5-[3-[(1R,2S,3R,5R)-2-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 89030769
5-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
5-[3-[5-chloro-2-[(3,5-difluorophenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 74375989
5-[3-[5-chloro-2-[3-(3,5-dichlorophenyl)propyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 75039393
5-[3-[(1S)-5-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 143891659
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-[5-chloro-2-[(4-chloro-3-ethylphenoxy)methyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
CID 67211994
5-[3-[(5S)-5-[[3-(acetyloxymethyl)-5-chlorophenoxy]methyl]-4-oxocyclopent-2-en-1-yl]propyl]thiophene-2-carboxylic acid
CID 59860497

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid (CID 138485308) is 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is N#C[C@@H]1CC[C@H](COc2cc(Cl)cc(Cl)c2)[C@H]1CCCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is GGZRHRNOPYVUMK-KSMMKXTCSA-N. The full InChI is InChI=1S/C21H21Cl2NO3S/c22-15-8-16(23)10-17(9-15)27-12-14-5-4-13(11-24)19(14)3-1-2-18-6-7-20(28-18)21(25)26/h6-10,13-14,19H,1-5,12H2,(H,25,26)/t13-,14+,19-/m0/s1.
What are the key properties of 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 438.38 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1S,2R,5S)-2-cyano-5-[(3,5-dichlorophenoxy)methyl]cyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 138485308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).