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

C16H17NO2S — CID 13417285

IUPAC(E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1ccsc1
InChIInChI=1S/C16H17NO2S/c18-16(19)7-3-1-2-6-15(14-8-10-20-12-14)13-5-4-9-17-11-13/h4-6,8-12H,1-3,7H2,(H,18,19)/b15-6+
InChIKeyAUHWGTZWSCJFAG-GIDUJCDVSA-N
MW287.38 g/mol
LogP4.22
Rot. Bonds7

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

(E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid (PubChem CID 13417285) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid
PubChem CID13417285
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1ccsc1
InChIInChI=1S/C16H17NO2S/c18-16(19)7-3-1-2-6-15(14-8-10-20-12-14)13-5-4-9-17-11-13/h4-6,8-12H,1-3,7H2,(H,18,19)/b15-6+
InChIKeyAUHWGTZWSCJFAG-GIDUJCDVSA-N
XLogP4.22
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.22
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)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid?
The IUPAC name of (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid (CID 13417285) is (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1cccnc1)c1ccsc1.
What is the InChIKey of (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid?
The InChIKey is AUHWGTZWSCJFAG-GIDUJCDVSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)7-3-1-2-6-15(14-8-10-20-12-14)13-5-4-9-17-11-13/h4-6,8-12H,1-3,7H2,(H,18,19)/b15-6+.
What are the key properties of (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid?
(E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid has a molecular weight of 287.38 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-pyridin-3-yl-7-thiophen-3-ylhept-6-enoic acid is sourced from PubChem (CID 13417285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).