ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate

C17H16ClNO2S2 — CID 2819763

IUPACethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-4-21-16(20)15-14(11-5-7-12(18)8-6-11)13(9-19)17(23-15)22-10(2)3/h5-8,10H,4H2,1-3H3
InChIKeyHBIZYEFSDLQLDA-UHFFFAOYSA-N
MW365.91 g/mol
LogP5.62
Rot. Bonds5

About ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate

ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate (PubChem CID 2819763) has the molecular formula C17H16ClNO2S2 and a molecular weight of 365.91 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate
PubChem CID2819763
Molecular FormulaC17H16ClNO2S2
Molecular Weight365.91 g/mol
Exact Mass365.03
IUPAC Nameethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2S2/c1-4-21-16(20)15-14(11-5-7-12(18)8-6-11)13(9-19)17(23-15)22-10(2)3/h5-8,10H,4H2,1-3H3
InChIKeyHBIZYEFSDLQLDA-UHFFFAOYSA-N
XLogP5.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.91
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate (CID 2819763) is ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate is CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate?
The InChIKey is HBIZYEFSDLQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S2/c1-4-21-16(20)15-14(11-5-7-12(18)8-6-11)13(9-19)17(23-15)22-10(2)3/h5-8,10H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate?
ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate has a molecular weight of 365.91 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-cyano-5-propan-2-ylsulfanylthiophene-2-carboxylate is sourced from PubChem (CID 2819763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).