(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid

C24H23NO2S — CID 13417306

IUPAC(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Sc1ccccc1
InChIInChI=1S/C24H23NO2S/c26-24(27)23(28-21-13-5-2-6-14-21)16-8-7-15-22(19-10-3-1-4-11-19)20-12-9-17-25-18-20/h1-6,9-15,17-18,23H,7-8,16H2,(H,26,27)/b22-15+
InChIKeyNXOOOQXFKKSYNW-PXLXIMEGSA-N
MW389.52 g/mol
LogP5.93
Rot. Bonds9

About (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid

(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417306) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417306
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Sc1ccccc1
InChIInChI=1S/C24H23NO2S/c26-24(27)23(28-21-13-5-2-6-14-21)16-8-7-15-22(19-10-3-1-4-11-19)20-12-9-17-25-18-20/h1-6,9-15,17-18,23H,7-8,16H2,(H,26,27)/b22-15+
InChIKeyNXOOOQXFKKSYNW-PXLXIMEGSA-N
XLogP5.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isbogrel
CID 5284442
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
Darbinurad
CID 118902135
3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-[3-(2-Benzenesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10764803
3-[3-(3-Benzenesulfonyl-propyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 11796543
3-[4-(Pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882186
7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266

Frequently Asked Questions

What is the IUPAC name of (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417306) is (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid is O=C(O)C(CCC/C=C(\c1ccccc1)c1cccnc1)Sc1ccccc1.
What is the InChIKey of (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is NXOOOQXFKKSYNW-PXLXIMEGSA-N. The full InChI is InChI=1S/C24H23NO2S/c26-24(27)23(28-21-13-5-2-6-14-21)16-8-7-15-22(19-10-3-1-4-11-19)20-12-9-17-25-18-20/h1-6,9-15,17-18,23H,7-8,16H2,(H,26,27)/b22-15+.
What are the key properties of (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 389.52 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-phenyl-2-phenylsulfanyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).