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

C22H21NO2S — CID 13417299

IUPAC(E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1cccnc1)c1cccs1)c1ccccc1
InChIInChI=1S/C22H21NO2S/c24-22(25)20(17-8-2-1-3-9-17)12-5-4-11-19(21-13-7-15-26-21)18-10-6-14-23-16-18/h1-3,6-11,13-16,20H,4-5,12H2,(H,24,25)/b19-11+
InChIKeyLFYNEAKPAKCFIB-YBFXNURJSA-N
MW363.48 g/mol
LogP5.61
Rot. Bonds8

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

(E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (PubChem CID 13417299) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
PubChem CID13417299
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name(E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESO=C(O)C(CCC/C=C(\c1cccnc1)c1cccs1)c1ccccc1
InChIInChI=1S/C22H21NO2S/c24-22(25)20(17-8-2-1-3-9-17)12-5-4-11-19(21-13-7-15-26-21)18-10-6-14-23-16-18/h1-3,6-11,13-16,20H,4-5,12H2,(H,24,25)/b19-11+
InChIKeyLFYNEAKPAKCFIB-YBFXNURJSA-N
XLogP5.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The IUPAC name of (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (CID 13417299) is (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid.
What is the SMILES notation for (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The canonical SMILES for (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid is O=C(O)C(CCC/C=C(\c1cccnc1)c1cccs1)c1ccccc1.
What is the InChIKey of (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The InChIKey is LFYNEAKPAKCFIB-YBFXNURJSA-N. The full InChI is InChI=1S/C22H21NO2S/c24-22(25)20(17-8-2-1-3-9-17)12-5-4-11-19(21-13-7-15-26-21)18-10-6-14-23-16-18/h1-3,6-11,13-16,20H,4-5,12H2,(H,24,25)/b19-11+.
What are the key properties of (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
(E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid has a molecular weight of 363.48 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid is sourced from PubChem (CID 13417299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).