5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H24Cl2O4S — CID 68725536

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=Cc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C22H24Cl2O4S/c23-15-9-13(8-14(10-15)12-25)4-6-18-17(19(24)11-20(18)26)3-1-2-16-5-7-21(29-16)22(27)28/h4-10,17-20,25-26H,1-3,11-12H2,(H,27,28)/t17-,18-,19-,20-/m1/s1
InChIKeyKUOBGHVIANMHER-UAFMIMERSA-N
MW455.40 g/mol
LogP5.23
Rot. Bonds8

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 68725536) has the molecular formula C22H24Cl2O4S and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID68725536
Molecular FormulaC22H24Cl2O4S
Molecular Weight455.40 g/mol
Exact Mass454.08
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=Cc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C22H24Cl2O4S/c23-15-9-13(8-14(10-15)12-25)4-6-18-17(19(24)11-20(18)26)3-1-2-16-5-7-21(29-16)22(27)28/h4-10,17-20,25-26H,1-3,11-12H2,(H,27,28)/t17-,18-,19-,20-/m1/s1
InChIKeyKUOBGHVIANMHER-UAFMIMERSA-N
XLogP5.23
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 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) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=Cc3cc(Cl)cc(CO)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is KUOBGHVIANMHER-UAFMIMERSA-N. The full InChI is InChI=1S/C22H24Cl2O4S/c23-15-9-13(8-14(10-15)12-25)4-6-18-17(19(24)11-20(18)26)3-1-2-16-5-7-21(29-16)22(27)28/h4-10,17-20,25-26H,1-3,11-12H2,(H,27,28)/t17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 455.40 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[2-[3-chloro-5-(hydroxymethyl)phenyl]ethenyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 68725536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).