ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate

C26H23N3O2S — CID 59288309

IUPACethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/c2ccnc(-c3cc(C)cc(-c4cc(C)ccn4)n3)c2)s1
InChIInChI=1S/C26H23N3O2S/c1-4-31-26(30)25-8-7-20(32-25)6-5-19-10-12-28-22(16-19)24-15-18(3)14-23(29-24)21-13-17(2)9-11-27-21/h5-16H,4H2,1-3H3/b6-5+
InChIKeyAOTVZGLIPKYXFD-AATRIKPKSA-N
MW441.56 g/mol
LogP6.23
Rot. Bonds6

About ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate

ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate (PubChem CID 59288309) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate
PubChem CID59288309
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Nameethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1ccc(/C=C/c2ccnc(-c3cc(C)cc(-c4cc(C)ccn4)n3)c2)s1
InChIInChI=1S/C26H23N3O2S/c1-4-31-26(30)25-8-7-20(32-25)6-5-19-10-12-28-22(16-19)24-15-18(3)14-23(29-24)21-13-17(2)9-11-27-21/h5-16H,4H2,1-3H3/b6-5+
InChIKeyAOTVZGLIPKYXFD-AATRIKPKSA-N
XLogP6.23
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate (CID 59288309) is ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate is CCOC(=O)c1ccc(/C=C/c2ccnc(-c3cc(C)cc(-c4cc(C)ccn4)n3)c2)s1.
What is the InChIKey of ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate?
The InChIKey is AOTVZGLIPKYXFD-AATRIKPKSA-N. The full InChI is InChI=1S/C26H23N3O2S/c1-4-31-26(30)25-8-7-20(32-25)6-5-19-10-12-28-22(16-19)24-15-18(3)14-23(29-24)21-13-17(2)9-11-27-21/h5-16H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate?
ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate has a molecular weight of 441.56 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-[2-[4-methyl-6-(4-methyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]ethenyl]thiophene-2-carboxylate is sourced from PubChem (CID 59288309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).