ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate

C17H20N2O4S — CID 43835130

IUPACethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C1\CCCC1/C(SC)=C(/C#N)C(=O)OCC
InChIInChI=1S/C17H20N2O4S/c1-4-22-16(20)13(9-18)11-7-6-8-12(11)15(24-3)14(10-19)17(21)23-5-2/h12H,4-8H2,1-3H3/b13-11+,15-14+
InChIKeyIAHVMKQZNRJCRQ-VVOKNZMXSA-N
MW348.42 g/mol
LogP2.87
Rot. Bonds6

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

ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate (PubChem CID 43835130) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
PubChem CID43835130
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Nameethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C1\CCCC1/C(SC)=C(/C#N)C(=O)OCC
InChIInChI=1S/C17H20N2O4S/c1-4-22-16(20)13(9-18)11-7-6-8-12(11)15(24-3)14(10-19)17(21)23-5-2/h12H,4-8H2,1-3H3/b13-11+,15-14+
InChIKeyIAHVMKQZNRJCRQ-VVOKNZMXSA-N
XLogP2.87
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 52.87
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-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate (CID 43835130) is ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate is CCOC(=O)/C(C#N)=C1\CCCC1/C(SC)=C(/C#N)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
The InChIKey is IAHVMKQZNRJCRQ-VVOKNZMXSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-4-22-16(20)13(9-18)11-7-6-8-12(11)15(24-3)14(10-19)17(21)23-5-2/h12H,4-8H2,1-3H3/b13-11+,15-14+.
What are the key properties of ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate?
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate has a molecular weight of 348.42 g/mol, XLogP of 2.87, 6 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-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 43835130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).