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

C16H17NO2S — CID 13285833

IUPAC(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)9-3-1-2-7-14(15-8-5-11-20-15)13-6-4-10-17-12-13/h4-8,10-12H,1-3,9H2,(H,18,19)/b14-7+
InChIKeyXEUQGTFZOOPJDM-VGOFMYFVSA-N
MW287.38 g/mol
LogP4.22
Rot. Bonds7

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

(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (PubChem CID 13285833) 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-2-ylhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
PubChem CID13285833
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name(E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(\c1cccnc1)c1cccs1
InChIInChI=1S/C16H17NO2S/c18-16(19)9-3-1-2-7-14(15-8-5-11-20-15)13-6-4-10-17-12-13/h4-8,10-12H,1-3,9H2,(H,18,19)/b14-7+
InChIKeyXEUQGTFZOOPJDM-VGOFMYFVSA-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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Related Compounds

(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
(E)-7-(2-bromophenyl)-7-pyridin-3-ylhept-6-enoic acid
CID 13417273
(E)-7-phenyl-7-pyridin-3-ylhept-6-enamide
CID 13417329
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
octadec-2-enedioic acid;pyridine-3-carboxamide
CID 175122961
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(Z)-2,2-dimethyl-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 13417291
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
methyl (Z)-7-(4-nitrophenyl)-7-pyridin-3-ylhept-6-enoate
CID 10020139

Frequently Asked Questions

What is the IUPAC name of (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The IUPAC name of (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid (CID 13285833) is (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid.
What is the SMILES notation for (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The canonical SMILES for (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid is O=C(O)CCCC/C=C(\c1cccnc1)c1cccs1.
What is the InChIKey of (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
The InChIKey is XEUQGTFZOOPJDM-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H17NO2S/c18-16(19)9-3-1-2-7-14(15-8-5-11-20-15)13-6-4-10-17-12-13/h4-8,10-12H,1-3,9H2,(H,18,19)/b14-7+.
What are the key properties of (E)-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid?
(E)-7-pyridin-3-yl-7-thiophen-2-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-2-ylhept-6-enoic acid is sourced from PubChem (CID 13285833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).