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

C19H21NO2S — CID 13417308

IUPAC(E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C19H21NO2S/c1-23-18(19(21)22)12-6-5-11-17(15-8-3-2-4-9-15)16-10-7-13-20-14-16/h2-4,7-11,13-14,18H,5-6,12H2,1H3,(H,21,22)/b17-11+
InChIKeyQIDBPLLCKHZLMY-GZTJUZNOSA-N
MW327.45 g/mol
LogP4.50
Rot. Bonds8

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

(E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13417308) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13417308
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name(E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
SMILESCSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O
InChIInChI=1S/C19H21NO2S/c1-23-18(19(21)22)12-6-5-11-17(15-8-3-2-4-9-15)16-10-7-13-20-14-16/h2-4,7-11,13-14,18H,5-6,12H2,1H3,(H,21,22)/b17-11+
InChIKeyQIDBPLLCKHZLMY-GZTJUZNOSA-N
XLogP4.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isbogrel
CID 5284442
3-(Pyridin-4-yl)propanoic acid
CID 233243
3-(Pyridin-3-yl)propanoic acid
CID 259624
3-Pyridinebutanoic acid
CID 114
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
Darbinurad
CID 118902135
(E)-phenyl(pyridin-4-yl)methanone O-butyryloxime
CID 9608263
3-[3-(2-Benzenesulfonyl-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10549479
3-{3-[2-(2,2-Dimethyl-propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10669723
3-[3-(2-Cyclohexanesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10765092
3-{3-[2-(Sulfo-[dimethylamine]-amino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10810477
3-{3-[2-(Propane-1-sulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10834261

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid (CID 13417308) is (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is CSC(CCC/C=C(\c1ccccc1)c1cccnc1)C(=O)O.
What is the InChIKey of (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is QIDBPLLCKHZLMY-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-23-18(19(21)22)12-6-5-11-17(15-8-3-2-4-9-15)16-10-7-13-20-14-16/h2-4,7-11,13-14,18H,5-6,12H2,1H3,(H,21,22)/b17-11+.
What are the key properties of (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid?
(E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 327.45 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylsulfanyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).