methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate

C17H20N2O4S — CID 10545671

IUPACmethyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)C1=C(C(C#N)C(=O)OC)CCCCC1
InChIInChI=1S/C17H20N2O4S/c1-22-16(20)13(9-18)11-7-5-4-6-8-12(11)15(24-3)14(10-19)17(21)23-2/h13H,4-8H2,1-3H3/b15-14+
InChIKeyWZMCMQDFQFPAQU-CCEZHUSRSA-N
MW348.42 g/mol
LogP2.87
Rot. Bonds5

About methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate

methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate (PubChem CID 10545671) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate
PubChem CID10545671
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Namemethyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate
SMILESCOC(=O)/C(C#N)=C(/SC)C1=C(C(C#N)C(=O)OC)CCCCC1
InChIInChI=1S/C17H20N2O4S/c1-22-16(20)13(9-18)11-7-5-4-6-8-12(11)15(24-3)14(10-19)17(21)23-2/h13H,4-8H2,1-3H3/b15-14+
InChIKeyWZMCMQDFQFPAQU-CCEZHUSRSA-N
XLogP2.87
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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 methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate (CID 10545671) is methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate is COC(=O)/C(C#N)=C(/SC)C1=C(C(C#N)C(=O)OC)CCCCC1.
What is the InChIKey of methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate?
The InChIKey is WZMCMQDFQFPAQU-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-22-16(20)13(9-18)11-7-5-4-6-8-12(11)15(24-3)14(10-19)17(21)23-2/h13H,4-8H2,1-3H3/b15-14+.
What are the key properties of methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate?
methyl (E)-2-cyano-3-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate has a molecular weight of 348.42 g/mol, XLogP of 2.87, 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-[2-(1-cyano-2-methoxy-2-oxoethyl)cyclohepten-1-yl]-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 10545671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).