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

C20H24N2O4S — CID 27276428

IUPACmethyl (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
SMILESCCOC(=O)/C(C#N)=C1\C=C(C)CC(C)(C)[C@H]1/C(SC)=C(\C#N)C(=O)OC
InChIInChI=1S/C20H24N2O4S/c1-7-26-19(24)14(10-21)13-8-12(2)9-20(3,4)16(13)17(27-6)15(11-22)18(23)25-5/h8,16H,7,9H2,1-6H3/b14-13+,17-15-/t16-/m1/s1
InChIKeyXPCYEMMPSAXSPB-NANXTMOZSA-N
MW388.49 g/mol
LogP3.68
Rot. Bonds5

About 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

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 (PubChem CID 27276428) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID27276428
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl (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
SMILESCCOC(=O)/C(C#N)=C1\C=C(C)CC(C)(C)[C@H]1/C(SC)=C(\C#N)C(=O)OC
InChIInChI=1S/C20H24N2O4S/c1-7-26-19(24)14(10-21)13-8-12(2)9-20(3,4)16(13)17(27-6)15(11-22)18(23)25-5/h8,16H,7,9H2,1-6H3/b14-13+,17-15-/t16-/m1/s1
InChIKeyXPCYEMMPSAXSPB-NANXTMOZSA-N
XLogP3.68
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.68
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'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-cyano-3-[2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
CID 74895534
ethyl (Z)-2-cyano-3-[(1R)-2-(dicyanomethylidene)-4,6,6-trimethylcyclohex-3-en-1-yl]-3-methylsulfanylprop-2-enoate
CID 94855179
methyl (E)-2-cyano-3-[(1S,2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 27276429
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclooctyl]-3-methylsulfanylprop-2-enoate
CID 43835125
ethyl (E)-2-cyano-3-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)cyclopentyl]-3-methylsulfanylprop-2-enoate
CID 43835130
methyl (E)-2-cyano-3-[(1R,2E)-2-(1-cyano-2-methoxy-2-oxoethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 51682642
methyl (Z)-2-cyano-4-[3-(dicyanomethylidene)-5,5-dimethylcyclohexen-1-yl]-3-methylsulfanylbut-2-enoate
CID 6391234
ethyl (2E)-2-cyano-2-(1H-pyrimidin-6-ylidene)acetate
CID 12910401
ethyl (2Z)-2-cyano-2-[3-[2-[[(3Z)-3-(1-cyano-2-oxopropylidene)-5,5-dimethylcyclohexen-1-yl]amino]ethylamino]-5,5-dimethylcyclohex-2-en-1-ylidene]acetate
CID 121285938
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
methyl (E)-2-cyano-3-[(1S)-2-(dicyanomethylidene)cyclohexyl]-3-methylsulfanylprop-2-enoate
CID 94855177
2-[[(Z)-2-cyano-3-ethoxy-1-methylsulfanyl-3-oxoprop-1-enyl]amino]acetic acid
CID 95929287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)/C(C#N)=C1\C=C(C)CC(C)(C)[C@H]1/C(SC)=C(\C#N)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is XPCYEMMPSAXSPB-NANXTMOZSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-7-26-19(24)14(10-21)13-8-12(2)9-20(3,4)16(13)17(27-6)15(11-22)18(23)25-5/h8,16H,7,9H2,1-6H3/b14-13+,17-15-/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 388.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 27276428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).