(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C23H27FO5S — CID 71011332

IUPAC(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(F)C(O)c1cc2ccccc2s1
InChIInChI=1S/C23H27FO5S/c24-17(23(29)21-11-14-7-5-6-9-20(14)30-21)12-16-15(18(25)13-19(16)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11,15-18,23,25,29H,2,4,8,10,12-13H2,(H,27,28)/b3-1-/t15-,16-,17?,18+,23?/m1/s1
InChIKeyNTKMVMTYQVBJLW-YLJAAQMDSA-N
MW434.53 g/mol
LogP4.43
Rot. Bonds10

About (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 71011332) has the molecular formula C23H27FO5S and a molecular weight of 434.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID71011332
Molecular FormulaC23H27FO5S
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC Name(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(F)C(O)c1cc2ccccc2s1
InChIInChI=1S/C23H27FO5S/c24-17(23(29)21-11-14-7-5-6-9-20(14)30-21)12-16-15(18(25)13-19(16)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11,15-18,23,25,29H,2,4,8,10,12-13H2,(H,27,28)/b3-1-/t15-,16-,17?,18+,23?/m1/s1
InChIKeyNTKMVMTYQVBJLW-YLJAAQMDSA-N
XLogP4.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 71011332) is (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1CC(F)C(O)c1cc2ccccc2s1.
What is the InChIKey of (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is NTKMVMTYQVBJLW-YLJAAQMDSA-N. The full InChI is InChI=1S/C23H27FO5S/c24-17(23(29)21-11-14-7-5-6-9-20(14)30-21)12-16-15(18(25)13-19(16)26)8-3-1-2-4-10-22(27)28/h1,3,5-7,9,11,15-18,23,25,29H,2,4,8,10,12-13H2,(H,27,28)/b3-1-/t15-,16-,17?,18+,23?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 434.53 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,5S)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 71011332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).