ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate

C19H24N2O4S — CID 43835125

IUPACethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/SC)C1CCCCCC/C1=C(/C#N)C(=O)OC
InChIInChI=1S/C19H24N2O4S/c1-4-25-19(23)16(12-21)17(26-3)14-10-8-6-5-7-9-13(14)15(11-20)18(22)24-2/h14H,4-10H2,1-3H3/b15-13+,17-16+
InChIKeyWBVOVNSHVSPDSC-TZSXFDEBSA-N
MW376.48 g/mol
LogP3.65
Rot. Bonds5

About ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate

ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate (PubChem CID 43835125) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
PubChem CID43835125
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Nameethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(/SC)C1CCCCCC/C1=C(/C#N)C(=O)OC
InChIInChI=1S/C19H24N2O4S/c1-4-25-19(23)16(12-21)17(26-3)14-10-8-6-5-7-9-13(14)15(11-20)18(22)24-2/h14H,4-10H2,1-3H3/b15-13+,17-16+
InChIKeyWBVOVNSHVSPDSC-TZSXFDEBSA-N
XLogP3.65
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.65
H-Bond Donors ≤ 50
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 (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate (CID 43835125) is ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C(/SC)C1CCCCCC/C1=C(/C#N)C(=O)OC.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate?
The InChIKey is WBVOVNSHVSPDSC-TZSXFDEBSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-4-25-19(23)16(12-21)17(26-3)14-10-8-6-5-7-9-13(14)15(11-20)18(22)24-2/h14H,4-10H2,1-3H3/b15-13+,17-16+.
What are the key properties of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate has a molecular weight of 376.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 43835125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).