5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C22H22ClFO3S — CID 44513157

IUPAC5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C22H22ClFO3S/c23-19-13-20(25)18(9-2-5-14-4-1-6-15(24)12-14)17(19)8-3-7-16-10-11-21(28-16)22(26)27/h1,4-6,9-12,17-20,25H,3,7-8,13H2,(H,26,27)/t2?,17-,18-,19-,20-/m1/s1
InChIKeySITBOTKAWJSWQL-BIDBHKLCSA-N
MW420.93 g/mol
LogP5.38
Rot. Bonds7

About 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 44513157) has the molecular formula C22H22ClFO3S and a molecular weight of 420.93 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID44513157
Molecular FormulaC22H22ClFO3S
Molecular Weight420.93 g/mol
Exact Mass420.10
IUPAC Name5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(F)c3)[C@H](O)C[C@H]2Cl)s1
InChIInChI=1S/C22H22ClFO3S/c23-19-13-20(25)18(9-2-5-14-4-1-6-15(24)12-14)17(19)8-3-7-16-10-11-21(28-16)22(26)27/h1,4-6,9-12,17-20,25H,3,7-8,13H2,(H,26,27)/t2?,17-,18-,19-,20-/m1/s1
InChIKeySITBOTKAWJSWQL-BIDBHKLCSA-N
XLogP5.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.93
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 44513157) is 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCC[C@@H]2[C@@H](C=C=Cc3cccc(F)c3)[C@H](O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is SITBOTKAWJSWQL-BIDBHKLCSA-N. The full InChI is InChI=1S/C22H22ClFO3S/c23-19-13-20(25)18(9-2-5-14-4-1-6-15(24)12-14)17(19)8-3-7-16-10-11-21(28-16)22(26)27/h1,4-6,9-12,17-20,25H,3,7-8,13H2,(H,26,27)/t2?,17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 420.93 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-5-chloro-2-[3-(3-fluorophenyl)propa-1,2-dienyl]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 44513157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).