ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate

C26H26N2O4S — CID 158643545

IUPACethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate
SMILESCCOC(=O)C(C#N)=C(C)c1ccccc1.CCOC(=O)c1c(-c2ccccc2)csc1N
InChIInChI=1S/C13H13NO2S.C13H13NO2/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9;1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,2,14H2,1H3;4-8H,3H2,1-2H3
InChIKeyIARKFGJAIQNJAS-UHFFFAOYSA-N
MW462.57 g/mol
LogP5.72
Rot. Bonds6

About ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate

ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate (PubChem CID 158643545) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate
PubChem CID158643545
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Nameethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate
SMILESCCOC(=O)C(C#N)=C(C)c1ccccc1.CCOC(=O)c1c(-c2ccccc2)csc1N
InChIInChI=1S/C13H13NO2S.C13H13NO2/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9;1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,2,14H2,1H3;4-8H,3H2,1-2H3
InChIKeyIARKFGJAIQNJAS-UHFFFAOYSA-N
XLogP5.72
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate?
The IUPAC name of ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate (CID 158643545) is ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate?
The canonical SMILES for ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate is CCOC(=O)C(C#N)=C(C)c1ccccc1.CCOC(=O)c1c(-c2ccccc2)csc1N.
What is the InChIKey of ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate?
The InChIKey is IARKFGJAIQNJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S.C13H13NO2/c1-2-16-13(15)11-10(8-17-12(11)14)9-6-4-3-5-7-9;1-3-16-13(15)12(9-14)10(2)11-7-5-4-6-8-11/h3-8H,2,14H2,1H3;4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate?
ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate has a molecular weight of 462.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-phenylthiophene-3-carboxylate;ethyl 2-cyano-3-phenylbut-2-enoate is sourced from PubChem (CID 158643545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).