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

C24H29FO4S — CID 68677420

IUPAC(Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O)[C@H](CC(F)C(O)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H29FO4S/c1-15-12-20(26)18(17(15)9-4-2-3-5-11-23(27)28)14-19(25)24(29)22-13-16-8-6-7-10-21(16)30-22/h2,4,6-8,10,13,17-20,24,26,29H,1,3,5,9,11-12,14H2,(H,27,28)/b4-2-/t17-,18+,19?,20+,24?/m0/s1
InChIKeyAKOGQFBJWQEYSP-OHZYVLFHSA-N
MW432.56 g/mol
LogP5.42
Rot. Bonds10

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

(Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid (PubChem CID 68677420) has the molecular formula C24H29FO4S and a molecular weight of 432.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
PubChem CID68677420
Molecular FormulaC24H29FO4S
Molecular Weight432.56 g/mol
Exact Mass432.18
IUPAC Name(Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid
SMILESC=C1C[C@@H](O)[C@H](CC(F)C(O)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O
InChIInChI=1S/C24H29FO4S/c1-15-12-20(26)18(17(15)9-4-2-3-5-11-23(27)28)14-19(25)24(29)22-13-16-8-6-7-10-21(16)30-22/h2,4,6-8,10,13,17-20,24,26,29H,1,3,5,9,11-12,14H2,(H,27,28)/b4-2-/t17-,18+,19?,20+,24?/m0/s1
InChIKeyAKOGQFBJWQEYSP-OHZYVLFHSA-N
XLogP5.42
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid (CID 68677420) is (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid is C=C1C[C@@H](O)[C@H](CC(F)C(O)c2cc3ccccc3s2)[C@H]1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
The InChIKey is AKOGQFBJWQEYSP-OHZYVLFHSA-N. The full InChI is InChI=1S/C24H29FO4S/c1-15-12-20(26)18(17(15)9-4-2-3-5-11-23(27)28)14-19(25)24(29)22-13-16-8-6-7-10-21(16)30-22/h2,4,6-8,10,13,17-20,24,26,29H,1,3,5,9,11-12,14H2,(H,27,28)/b4-2-/t17-,18+,19?,20+,24?/m0/s1.
What are the key properties of (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R)-2-[3-(1-benzothiophen-2-yl)-2-fluoro-3-hydroxypropyl]-3-hydroxy-5-methylidenecyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 68677420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).