ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate

C14H16N2O2S — CID 15407477

IUPACethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate
SMILESCCOC(=O)/C(SC#N)=C(\N)CCc1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)13(19-10-15)12(16)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9,16H2,1H3/b13-12+
InChIKeyHHNVWYYEJZKZGZ-OUKQBFOZSA-N
MW276.36 g/mol
LogP2.57
Rot. Bonds6

About ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate

ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate (PubChem CID 15407477) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate
PubChem CID15407477
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nameethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate
SMILESCCOC(=O)/C(SC#N)=C(\N)CCc1ccccc1
InChIInChI=1S/C14H16N2O2S/c1-2-18-14(17)13(19-10-15)12(16)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9,16H2,1H3/b13-12+
InChIKeyHHNVWYYEJZKZGZ-OUKQBFOZSA-N
XLogP2.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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 (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate?
The IUPAC name of ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate (CID 15407477) is ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate is CCOC(=O)/C(SC#N)=C(\N)CCc1ccccc1.
What is the InChIKey of ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate?
The InChIKey is HHNVWYYEJZKZGZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-18-14(17)13(19-10-15)12(16)9-8-11-6-4-3-5-7-11/h3-7H,2,8-9,16H2,1H3/b13-12+.
What are the key properties of ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate?
ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate has a molecular weight of 276.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-5-phenyl-2-thiocyanatopent-2-enoate is sourced from PubChem (CID 15407477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).