5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde

C20H21F2IO2S2 — CID 88910345

IUPAC5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2I)s1
InChIInChI=1S/C20H21F2IO2S2/c21-12-6-13(22)8-16(7-12)26-11-18-17(19(23)9-20(18)25)3-1-2-14-4-5-15(10-24)27-14/h4-8,10,17-20,25H,1-3,9,11H2/t17-,18-,19-,20-/m1/s1
InChIKeyCLGPHCXQYIMMAI-UAFMIMERSA-N
MW522.42 g/mol
LogP5.75
Rot. Bonds8

About 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde

5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde (PubChem CID 88910345) has the molecular formula C20H21F2IO2S2 and a molecular weight of 522.42 g/mol. Its IUPAC name is 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde
PubChem CID88910345
Molecular FormulaC20H21F2IO2S2
Molecular Weight522.42 g/mol
Exact Mass522.00
IUPAC Name5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2I)s1
InChIInChI=1S/C20H21F2IO2S2/c21-12-6-13(22)8-16(7-12)26-11-18-17(19(23)9-20(18)25)3-1-2-14-4-5-15(10-24)27-14/h4-8,10,17-20,25H,1-3,9,11H2/t17-,18-,19-,20-/m1/s1
InChIKeyCLGPHCXQYIMMAI-UAFMIMERSA-N
XLogP5.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.42
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde (CID 88910345) is 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde is O=Cc1ccc(CCC[C@@H]2[C@@H](CSc3cc(F)cc(F)c3)[C@H](O)C[C@H]2I)s1.
What is the InChIKey of 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde?
The InChIKey is CLGPHCXQYIMMAI-UAFMIMERSA-N. The full InChI is InChI=1S/C20H21F2IO2S2/c21-12-6-13(22)8-16(7-12)26-11-18-17(19(23)9-20(18)25)3-1-2-14-4-5-15(10-24)27-14/h4-8,10,17-20,25H,1-3,9,11H2/t17-,18-,19-,20-/m1/s1.
What are the key properties of 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde?
5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde has a molecular weight of 522.42 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R,2R,3R,5R)-2-[(3,5-difluorophenyl)sulfanylmethyl]-3-hydroxy-5-iodocyclopentyl]propyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 88910345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).