ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate

C21H17NO2S2 — CID 143081997

IUPACethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C#N)c1-c1ccc(-c2ccccc2SC)cc1
InChIInChI=1S/C21H17NO2S2/c1-3-24-21(23)20-19(16(12-22)13-26-20)15-10-8-14(9-11-15)17-6-4-5-7-18(17)25-2/h4-11,13H,3H2,1-2H3
InChIKeyMOASXSYZIASXGQ-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.85
Rot. Bonds5

About ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate

ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate (PubChem CID 143081997) has the molecular formula C21H17NO2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate
PubChem CID143081997
Molecular FormulaC21H17NO2S2
Molecular Weight379.51 g/mol
Exact Mass379.07
IUPAC Nameethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1scc(C#N)c1-c1ccc(-c2ccccc2SC)cc1
InChIInChI=1S/C21H17NO2S2/c1-3-24-21(23)20-19(16(12-22)13-26-20)15-10-8-14(9-11-15)17-6-4-5-7-18(17)25-2/h4-11,13H,3H2,1-2H3
InChIKeyMOASXSYZIASXGQ-UHFFFAOYSA-N
XLogP5.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-cyano-5-ethyl-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylic acid
CID 58873070
ethyl 4-cyano-3-[4-(2-cyanophenyl)phenyl]-1-methyl-5-phenylsulfanylpyrrole-2-carboxylate
CID 69020941
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
ethyl 4-cyano-3-[4-(2-methoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 69022704
ethyl 4-cyano-3-[4-[2-(cyanomethyl)phenyl]phenyl]-1-methylpyrrole-2-carboxylate
CID 70950123
ethyl 4-cyano-3-[4-(2-ethoxyphenyl)phenyl]-1-methylpyrrole-2-carboxylate
CID 70334684
ethyl 3-[4-(2-chlorophenyl)phenyl]-4-cyano-1-methylpyrrole-2-carboxylate;propane
CID 143040412
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 3-(4-tert-butylphenyl)-4-cyano-1-methyl-5-methylsulfanylpyrrole-2-carboxylate
CID 70335181
ethyl 3-amino-5-methylsulfanyl-4-(4-nitrophenyl)thiophene-2-carboxylate
CID 23819260
2-(2-methylsulfanylphenyl)benzonitrile
CID 56776794
ethyl 4-(3-cyano-4-phenylpyrrol-1-yl)-3-fluorobenzoate
CID 59477932

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate (CID 143081997) is ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate is CCOC(=O)c1scc(C#N)c1-c1ccc(-c2ccccc2SC)cc1.
What is the InChIKey of ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate?
The InChIKey is MOASXSYZIASXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2S2/c1-3-24-21(23)20-19(16(12-22)13-26-20)15-10-8-14(9-11-15)17-6-4-5-7-18(17)25-2/h4-11,13H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate?
ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate has a molecular weight of 379.51 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-[4-(2-methylsulfanylphenyl)phenyl]thiophene-2-carboxylate is sourced from PubChem (CID 143081997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).