ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate

C21H16N2O2S2 — CID 58873139

IUPACethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C21H16N2O2S2/c1-3-17-16(12-23)19(20(27-17)21(24)25-4-2)14-7-5-13(6-8-14)18-10-9-15(11-22)26-18/h5-10H,3-4H2,1-2H3
InChIKeyMNQMYXMVAJBRJD-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.63
Rot. Bonds5

About ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate

ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate (PubChem CID 58873139) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
PubChem CID58873139
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Nameethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2ccc(C#N)s2)cc1
InChIInChI=1S/C21H16N2O2S2/c1-3-17-16(12-23)19(20(27-17)21(24)25-4-2)14-7-5-13(6-8-14)18-10-9-15(11-22)26-18/h5-10H,3-4H2,1-2H3
InChIKeyMNQMYXMVAJBRJD-UHFFFAOYSA-N
XLogP5.63
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate (CID 58873139) is ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate is CCOC(=O)c1sc(CC)c(C#N)c1-c1ccc(-c2ccc(C#N)s2)cc1.
What is the InChIKey of ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate?
The InChIKey is MNQMYXMVAJBRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-3-17-16(12-23)19(20(27-17)21(24)25-4-2)14-7-5-13(6-8-14)18-10-9-15(11-22)26-18/h5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate?
ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate has a molecular weight of 392.51 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(5-cyanothiophen-2-yl)phenyl]-5-ethylthiophene-2-carboxylate is sourced from PubChem (CID 58873139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).