7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid

C28H37NO3S — CID 70469969

IUPAC7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCCC1C(OCc2csc(-c3ccccc3)c2)CCC1N1CCCCC1
InChIInChI=1S/C28H37NO3S/c30-28(31)14-8-2-1-7-13-24-25(29-17-9-4-10-18-29)15-16-26(24)32-20-22-19-27(33-21-22)23-11-5-3-6-12-23/h1-3,5-6,11-12,19,21,24-26H,4,7-10,13-18,20H2,(H,30,31)
InChIKeyCZSDPOLDOATXKK-UHFFFAOYSA-N
MW467.68 g/mol
LogP6.77
Rot. Bonds11

About 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid

7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid (PubChem CID 70469969) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid.

Molecular Properties

Compound Name7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
PubChem CID70469969
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
SMILESO=C(O)CCC=CCCC1C(OCc2csc(-c3ccccc3)c2)CCC1N1CCCCC1
InChIInChI=1S/C28H37NO3S/c30-28(31)14-8-2-1-7-13-24-25(29-17-9-4-10-18-29)15-16-26(24)32-20-22-19-27(33-21-22)23-11-5-3-6-12-23/h1-3,5-6,11-12,19,21,24-26H,4,7-10,13-18,20H2,(H,30,31)
InChIKeyCZSDPOLDOATXKK-UHFFFAOYSA-N
XLogP6.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1R,2S,5S)-2-piperidin-1-yl-5-[(4-thiophen-2-ylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 54123135
(E)-7-[2-(naphthalen-2-ylmethoxy)-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 13393888
(Z)-7-[(1R,2S,5S)-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374533
1-[2-(3-methoxyprop-2-enyl)-3-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]piperidine
CID 70469622
benzhydryl (Z)-7-[(1S,2R,5R)-2-[(4-phenylphenyl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoate
CID 70469584
2-[4-[[(1S,2S,3R)-3-(azepan-1-yl)-2-(5-carboxypent-2-enoxy)cyclopentyl]oxymethyl]phenyl]benzoic acid
CID 54336841
(Z)-6-[(1R,2S,5R)-2-(azepan-1-yl)-5-[[4-[2-(hydroxymethyl)phenyl]phenyl]methoxy]cyclopentyl]oxyhex-4-enoic acid
CID 14371756
(Z)-6-[(1R,2S,5S)-2-[3-(4-phenylphenyl)propoxy]-5-piperidin-1-ylcyclopentyl]oxyhex-4-enoic acid
CID 70393170
7-[(1R,2R,3S,5S)-3-hydroxy-5-[[4-(4-hydroxyphenyl)phenyl]methoxy]-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70377962
7-[3-hydroxy-2-morpholin-4-yl-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 56636236
(Z)-7-[(1R,2R,3S,5S)-2-morpholin-4-yl-3-(oxan-2-yloxy)-5-[(4-phenylphenyl)methoxy]cyclopentyl]hept-4-enoic acid
CID 70374255
(Z)-7-[(1R,2R,3S,5S)-5-[(4-boronophenyl)methoxy]-3-hydroxy-2-piperidin-1-ylcyclopentyl]hept-4-enoic acid
CID 70374496

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The IUPAC name of 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid (CID 70469969) is 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid.
What is the SMILES notation for 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The canonical SMILES for 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid is O=C(O)CCC=CCCC1C(OCc2csc(-c3ccccc3)c2)CCC1N1CCCCC1.
What is the InChIKey of 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
The InChIKey is CZSDPOLDOATXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3S/c30-28(31)14-8-2-1-7-13-24-25(29-17-9-4-10-18-29)15-16-26(24)32-20-22-19-27(33-21-22)23-11-5-3-6-12-23/h1-3,5-6,11-12,19,21,24-26H,4,7-10,13-18,20H2,(H,30,31).
What are the key properties of 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid?
7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid has a molecular weight of 467.68 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(5-phenylthiophen-3-yl)methoxy]-5-piperidin-1-ylcyclopentyl]hept-4-enoic acid is sourced from PubChem (CID 70469969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).