5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

C20H19ClF2O3S — CID 126685143

IUPAC5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2/C(=C\c3cc(F)cc(F)c3)C(O)C[C@H]2Cl)s1
InChIInChI=1S/C20H19ClF2O3S/c21-17-10-18(24)16(8-11-6-12(22)9-13(23)7-11)15(17)3-1-2-14-4-5-19(27-14)20(25)26/h4-9,15,17-18,24H,1-3,10H2,(H,25,26)/b16-8+/t15?,17-,18?/m1/s1
InChIKeyFOXQRCJBGASCKM-BSQUXELQSA-N
MW412.89 g/mol
LogP5.12
Rot. Bonds6

About 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid

5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (PubChem CID 126685143) has the molecular formula C20H19ClF2O3S and a molecular weight of 412.89 g/mol. Its IUPAC name is 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
PubChem CID126685143
Molecular FormulaC20H19ClF2O3S
Molecular Weight412.89 g/mol
Exact Mass412.07
IUPAC Name5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCC2/C(=C\c3cc(F)cc(F)c3)C(O)C[C@H]2Cl)s1
InChIInChI=1S/C20H19ClF2O3S/c21-17-10-18(24)16(8-11-6-12(22)9-13(23)7-11)15(17)3-1-2-14-4-5-19(27-14)20(25)26/h4-9,15,17-18,24H,1-3,10H2,(H,25,26)/b16-8+/t15?,17-,18?/m1/s1
InChIKeyFOXQRCJBGASCKM-BSQUXELQSA-N
XLogP5.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.12
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-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid (CID 126685143) is 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CCCC2/C(=C\c3cc(F)cc(F)c3)C(O)C[C@H]2Cl)s1.
What is the InChIKey of 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
The InChIKey is FOXQRCJBGASCKM-BSQUXELQSA-N. The full InChI is InChI=1S/C20H19ClF2O3S/c21-17-10-18(24)16(8-11-6-12(22)9-13(23)7-11)15(17)3-1-2-14-4-5-19(27-14)20(25)26/h4-9,15,17-18,24H,1-3,10H2,(H,25,26)/b16-8+/t15?,17-,18?/m1/s1.
What are the key properties of 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid?
5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid has a molecular weight of 412.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2E,5R)-5-chloro-2-[(3,5-difluorophenyl)methylidene]-3-hydroxycyclopentyl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 126685143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).