(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid

C20H19NO2S — CID 13285851

IUPAC(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(/c1cccnc1)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO2S/c22-20(23)11-3-1-2-9-17(16-8-6-12-21-14-16)19-13-15-7-4-5-10-18(15)24-19/h4-10,12-14H,1-3,11H2,(H,22,23)/b17-9-
InChIKeyCMHQXOFOKHAHJS-MFOYZWKCSA-N
MW337.44 g/mol
LogP5.37
Rot. Bonds7

About (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid

(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid (PubChem CID 13285851) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid.

Molecular Properties

Compound Name(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid
PubChem CID13285851
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid
SMILESO=C(O)CCCC/C=C(/c1cccnc1)c1cc2ccccc2s1
InChIInChI=1S/C20H19NO2S/c22-20(23)11-3-1-2-9-17(16-8-6-12-21-14-16)19-13-15-7-4-5-10-18(15)24-19/h4-10,12-14H,1-3,11H2,(H,22,23)/b17-9-
InChIKeyCMHQXOFOKHAHJS-MFOYZWKCSA-N
XLogP5.37
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.37
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 (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid?
The IUPAC name of (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid (CID 13285851) is (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid.
What is the SMILES notation for (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid?
The canonical SMILES for (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid is O=C(O)CCCC/C=C(/c1cccnc1)c1cc2ccccc2s1.
What is the InChIKey of (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid?
The InChIKey is CMHQXOFOKHAHJS-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H19NO2S/c22-20(23)11-3-1-2-9-17(16-8-6-12-21-14-16)19-13-15-7-4-5-10-18(15)24-19/h4-10,12-14H,1-3,11H2,(H,22,23)/b17-9-.
What are the key properties of (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid?
(Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid has a molecular weight of 337.44 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-(1-benzothiophen-2-yl)-7-pyridin-3-ylhept-6-enoic acid is sourced from PubChem (CID 13285851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).