3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

C23H33NO3S2 — CID 88521534

IUPAC3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
SMILESCCCCCCCCC/C=C\C=C\[C@@H](SCCC(=O)O)[C@H](O)c1ccc(C#N)s1
InChIInChI=1S/C23H33NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(28-17-16-22(25)26)23(27)21-15-14-19(18-24)29-21/h10-15,20,23,27H,2-9,16-17H2,1H3,(H,25,26)/b11-10-,13-12+/t20-,23+/m1/s1
InChIKeyHJXAMZVVMNSFBD-FPHVWGNHSA-N
MW435.66 g/mol
LogP6.48
Rot. Bonds16

About 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid

3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (PubChem CID 88521534) has the molecular formula C23H33NO3S2 and a molecular weight of 435.66 g/mol. Its IUPAC name is 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
PubChem CID88521534
Molecular FormulaC23H33NO3S2
Molecular Weight435.66 g/mol
Exact Mass435.19
IUPAC Name3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
SMILESCCCCCCCCC/C=C\C=C\[C@@H](SCCC(=O)O)[C@H](O)c1ccc(C#N)s1
InChIInChI=1S/C23H33NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(28-17-16-22(25)26)23(27)21-15-14-19(18-24)29-21/h10-15,20,23,27H,2-9,16-17H2,1H3,(H,25,26)/b11-10-,13-12+/t20-,23+/m1/s1
InChIKeyHJXAMZVVMNSFBD-FPHVWGNHSA-N
XLogP6.48
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2S,3E,5Z)-1-hydroxy-1-[3-(2H-tetrazol-5-yl)phenyl]pentadeca-3,5-dien-2-yl]sulfanylpropanoic acid
CID 88614834
(Z)-5-(2-carboxyethylsulfanyl)-4-hydroxynonadec-6-enoic acid
CID 88646756
(Z)-6-(2-carboxyethylsulfanyl)-5-hydroxynonadec-7-enoic acid
CID 88702730
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
pentadeca-5,7-dienoic acid
CID 123590047

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid (CID 88521534) is 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is CCCCCCCCC/C=C\C=C\[C@@H](SCCC(=O)O)[C@H](O)c1ccc(C#N)s1.
What is the InChIKey of 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
The InChIKey is HJXAMZVVMNSFBD-FPHVWGNHSA-N. The full InChI is InChI=1S/C23H33NO3S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(28-17-16-22(25)26)23(27)21-15-14-19(18-24)29-21/h10-15,20,23,27H,2-9,16-17H2,1H3,(H,25,26)/b11-10-,13-12+/t20-,23+/m1/s1.
What are the key properties of 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid?
3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid has a molecular weight of 435.66 g/mol, XLogP of 6.48, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3E,5Z)-1-(5-cyanothiophen-2-yl)-1-hydroxypentadeca-3,5-dien-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 88521534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).