ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate

C18H16N2O4S — CID 7853030

IUPACethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-2-23-18(22)16-14(13(10-19)17(20)25-16)11-24-15(21)9-8-12-6-4-3-5-7-12/h3-9H,2,11,20H2,1H3/b9-8+
InChIKeyWCJPZHBVHVQZSO-CMDGGOBGSA-N
MW356.40 g/mol
LogP3.14
Rot. Bonds6

About ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate (PubChem CID 7853030) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
PubChem CID7853030
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Nameethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-2-23-18(22)16-14(13(10-19)17(20)25-16)11-24-15(21)9-8-12-6-4-3-5-7-12/h3-9H,2,11,20H2,1H3/b9-8+
InChIKeyWCJPZHBVHVQZSO-CMDGGOBGSA-N
XLogP3.14
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate (CID 7853030) is ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
The InChIKey is WCJPZHBVHVQZSO-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-2-23-18(22)16-14(13(10-19)17(20)25-16)11-24-15(21)9-8-12-6-4-3-5-7-12/h3-9H,2,11,20H2,1H3/b9-8+.
What are the key properties of ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-[[(E)-3-phenylprop-2-enoyl]oxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 7853030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).