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

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Related Compounds

ethane;ethyl 4-cyano-3-(4-methylphenyl)-5-methylsulfinylthiophene-2-carboxylate
CID 143082047
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 4-cyano-5-ethyl-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]phenyl]thiophene-2-carboxylate
CID 58873103
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
CID 91131002
ethyl 3,6-diamino-5-cyano-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carboxylate
CID 23775054
ethyl 5-[(2R)-butan-2-yl]sulfanyl-3-(4-chlorophenyl)-4-cyanothiophene-2-carboxylate
CID 7032892
ethyl 4-cyano-3-[4-(methanesulfonamido)phenyl]-5-methylsulfanylthiophene-2-carboxylate
CID 68524429
ethyl 4-cyano-3-(3,4-dihydroxyphenyl)-5-propan-2-ylsulfanylthiophene-2-carboxylate
CID 90667629
ethyl 3-amino-2-(5-cyanothiophen-2-yl)pyridine-4-carboxylate
CID 102742023
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
[4-(2-ethoxycarbonyl-5-ethyl-4-isocyanothiophen-3-yl)phenyl]boronic acid
CID 58873119
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122

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).