methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate

C16H18N2O4S — CID 27276429

IUPACmethyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C1\CCC[C@@H]1/C(SC)=C(/C#N)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-4-22-16(20)12(8-17)10-6-5-7-11(10)14(23-3)13(9-18)15(19)21-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m0/s1
InChIKeyOFUFQINRHBIHCK-VDSAHHCSSA-N
MW334.40 g/mol
LogP2.48
Rot. Bonds5

About methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate

methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate (PubChem CID 27276429) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
PubChem CID27276429
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C1\CCC[C@@H]1/C(SC)=C(/C#N)C(=O)OC
InChIInChI=1S/C16H18N2O4S/c1-4-22-16(20)12(8-17)10-6-5-7-11(10)14(23-3)13(9-18)15(19)21-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m0/s1
InChIKeyOFUFQINRHBIHCK-VDSAHHCSSA-N
XLogP2.48
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.48
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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Related Compounds

ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 94855177
methyl (Z)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
CID 27276428
ethyl (2E)-2-cyano-2-[(2R)-2-methylcyclohexylidene]acetate
CID 92959303
ethyl 2-cyano-2-[2-(1H-1,2,4-triazol-5-ylsulfanyl)cyclohexylidene]acetate
CID 3360903
ethyl 2-cyano-2-[2-(2-ethoxy-2-oxoethyl)cyclohexylidene]acetate
CID 70845171
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
ethyl 2-cyano-3,3-dicyclopropylprop-2-enoate
CID 21305
ethyl 2-cyano-2-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanylidene)acetate
CID 3825757

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate (CID 27276429) is methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C1\CCC[C@@H]1/C(SC)=C(/C#N)C(=O)OC.
What is the InChIKey of methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The InChIKey is OFUFQINRHBIHCK-VDSAHHCSSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-4-22-16(20)12(8-17)10-6-5-7-11(10)14(23-3)13(9-18)15(19)21-2/h11H,4-7H2,1-3H3/b12-10+,14-13+/t11-/m0/s1.
What are the key properties of methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate has a molecular weight of 334.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 27276429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).