methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate

C15H14N2O2S — CID 2819871

IUPACmethyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1
InChIInChI=1S/C15H14N2O2S/c1-17(2)14-11(9-16)12(10-7-5-4-6-8-10)13(20-14)15(18)19-3/h4-8H,1-3H3
InChIKeyREGJGNAXUMYLND-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.14
Rot. Bonds3

About methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate

methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate (PubChem CID 2819871) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
PubChem CID2819871
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Namemethyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1
InChIInChI=1S/C15H14N2O2S/c1-17(2)14-11(9-16)12(10-7-5-4-6-8-10)13(20-14)15(18)19-3/h4-8H,1-3H3
InChIKeyREGJGNAXUMYLND-UHFFFAOYSA-N
XLogP3.14
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate (CID 2819871) is methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate is COC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1.
What is the InChIKey of methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate?
The InChIKey is REGJGNAXUMYLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-17(2)14-11(9-16)12(10-7-5-4-6-8-10)13(20-14)15(18)19-3/h4-8H,1-3H3.
What are the key properties of methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate?
methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate has a molecular weight of 286.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate is sourced from PubChem (CID 2819871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).