methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate

C11H11NO2S — CID 714589

IUPACmethyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)sc1C
InChIInChI=1S/C11H11NO2S/c1-7-4-9(8(2)15-7)5-10(6-12)11(13)14-3/h4-5H,1-3H3/b10-5+
InChIKeyIEOQOCVPZARULM-BJMVGYQFSA-N
MW221.28 g/mol
LogP2.44
Rot. Bonds2

About methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate

methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate (PubChem CID 714589) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
PubChem CID714589
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C/c1cc(C)sc1C
InChIInChI=1S/C11H11NO2S/c1-7-4-9(8(2)15-7)5-10(6-12)11(13)14-3/h4-5H,1-3H3/b10-5+
InChIKeyIEOQOCVPZARULM-BJMVGYQFSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2E)-2-cyano-3-(2-thienyl)-2-propenoate
CID 696310
Ethyl 2-cyano-3-(5-ethyl-2-thienyl)acrylate
CID 678514
methylethyl (2Z)-2-cyano-3-(2-thienyl)prop-2-enoate
CID 1722669
methyl (E)-2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
CID 5703352
ethyl (2E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 708138
ethyl (Z)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 5356198
Ethyl 2-cyano-3-(2-thienyl)acrylate
CID 97874
methyl (2E)-2-cyano-3-(5-methyl(2-thienyl))prop-2-enoate
CID 678510
Methyl 2-cyano-3-(5-ethyl-2-thienyl)acrylate
CID 678525
Methyl 2-cyano-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoate
CID 2740390
tert-butyl (E)-2-cyano-3-thiophen-2-ylprop-2-enoate
CID 5702418
Methyl 3-(3-methyl-2-thienyl)acrylate
CID 5709036

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate (CID 714589) is methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C/c1cc(C)sc1C.
What is the InChIKey of methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The InChIKey is IEOQOCVPZARULM-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-7-4-9(8(2)15-7)5-10(6-12)11(13)14-3/h4-5H,1-3H3/b10-5+.
What are the key properties of methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate has a molecular weight of 221.28 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 714589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).