ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate

C24H25NO2S — CID 54489635

IUPACethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate
SMILESCCOC(=O)C(CCCC=C(c1cccnc1)c1cccs1)c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-2-27-24(26)22(19-10-4-3-5-11-19)14-7-6-13-21(23-15-9-17-28-23)20-12-8-16-25-18-20/h3-5,8-13,15-18,22H,2,6-7,14H2,1H3
InChIKeyXUUQFBORVUCWIT-UHFFFAOYSA-N
MW391.54 g/mol
LogP6.09
Rot. Bonds9

About ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate

ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate (PubChem CID 54489635) has the molecular formula C24H25NO2S and a molecular weight of 391.54 g/mol. Its IUPAC name is ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate.

Molecular Properties

Compound Nameethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate
PubChem CID54489635
Molecular FormulaC24H25NO2S
Molecular Weight391.54 g/mol
Exact Mass391.16
IUPAC Nameethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate
SMILESCCOC(=O)C(CCCC=C(c1cccnc1)c1cccs1)c1ccccc1
InChIInChI=1S/C24H25NO2S/c1-2-27-24(26)22(19-10-4-3-5-11-19)14-7-6-13-21(23-15-9-17-28-23)20-12-8-16-25-18-20/h3-5,8-13,15-18,22H,2,6-7,14H2,1H3
InChIKeyXUUQFBORVUCWIT-UHFFFAOYSA-N
XLogP6.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate?
The IUPAC name of ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate (CID 54489635) is ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate.
What is the SMILES notation for ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate?
The canonical SMILES for ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate is CCOC(=O)C(CCCC=C(c1cccnc1)c1cccs1)c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate?
The InChIKey is XUUQFBORVUCWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO2S/c1-2-27-24(26)22(19-10-4-3-5-11-19)14-7-6-13-21(23-15-9-17-28-23)20-12-8-16-25-18-20/h3-5,8-13,15-18,22H,2,6-7,14H2,1H3.
What are the key properties of ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate?
ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate has a molecular weight of 391.54 g/mol, XLogP of 6.09, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoate is sourced from PubChem (CID 54489635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).