ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate

C14H16N2O5S2 — CID 14407285

IUPACethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC(S/C=C/C(=O)OCC)=C(C#N)C(N)=O
InChIInChI=1S/C14H16N2O5S2/c1-3-20-11(17)5-7-22-14(10(9-15)13(16)19)23-8-6-12(18)21-4-2/h5-8H,3-4H2,1-2H3,(H2,16,19)/b7-5+,8-6+
InChIKeyNLFBCYMMUAKCPC-KQQUZDAGSA-N
MW356.43 g/mol
LogP1.83
Rot. Bonds9

About ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate

ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate (PubChem CID 14407285) has the molecular formula C14H16N2O5S2 and a molecular weight of 356.43 g/mol. Its IUPAC name is ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate
PubChem CID14407285
Molecular FormulaC14H16N2O5S2
Molecular Weight356.43 g/mol
Exact Mass356.05
IUPAC Nameethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C/SC(S/C=C/C(=O)OCC)=C(C#N)C(N)=O
InChIInChI=1S/C14H16N2O5S2/c1-3-20-11(17)5-7-22-14(10(9-15)13(16)19)23-8-6-12(18)21-4-2/h5-8H,3-4H2,1-2H3,(H2,16,19)/b7-5+,8-6+
InChIKeyNLFBCYMMUAKCPC-KQQUZDAGSA-N
XLogP1.83
TPSA119.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate (CID 14407285) is ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate is CCOC(=O)/C=C/SC(S/C=C/C(=O)OCC)=C(C#N)C(N)=O.
What is the InChIKey of ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
The InChIKey is NLFBCYMMUAKCPC-KQQUZDAGSA-N. The full InChI is InChI=1S/C14H16N2O5S2/c1-3-20-11(17)5-7-22-14(10(9-15)13(16)19)23-8-6-12(18)21-4-2/h5-8H,3-4H2,1-2H3,(H2,16,19)/b7-5+,8-6+.
What are the key properties of ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate?
ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate has a molecular weight of 356.43 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-amino-2-cyano-1-[(E)-3-ethoxy-3-oxoprop-1-enyl]sulfanyl-3-oxoprop-1-enyl]sulfanylprop-2-enoate is sourced from PubChem (CID 14407285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).