ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate

C12H13NO2S — CID 678514

IUPACethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(CC)s1
InChIInChI=1S/C12H13NO2S/c1-3-10-5-6-11(16-10)7-9(8-13)12(14)15-4-2/h5-7H,3-4H2,1-2H3/b9-7-
InChIKeyBKJNRBJOGKPVGQ-CLFYSBASSA-N
MW235.31 g/mol
LogP2.78
Rot. Bonds4

About ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate

ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate (PubChem CID 678514) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate
PubChem CID678514
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(CC)s1
InChIInChI=1S/C12H13NO2S/c1-3-10-5-6-11(16-10)7-9(8-13)12(14)15-4-2/h5-7H,3-4H2,1-2H3/b9-7-
InChIKeyBKJNRBJOGKPVGQ-CLFYSBASSA-N
XLogP2.78
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.78
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
2-Propenoic acid, 2-cyano-3-(3-thienyl)-, ethyl ester, (2E)-
CID 2732419
Methyl 2-cyano-3-(2,5-dimethyl-3-thienyl)acrylate
CID 714589
ethyl (E)-2-cyano-3-(5-thiophen-2-ylthiophen-2-yl)prop-2-enoate
CID 5703201
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
2-Cyano-3-thiophen-3-YL-acrylic acid ethyl ester
CID 5702424
Ethyl 2-cyano-3-(2-thienyl)acrylate
CID 97874
(E)-Ethyl 3-(thiophen-2-yl)acrylate
CID 5372376
methyl (2E)-2-cyano-3-(5-methyl(2-thienyl))prop-2-enoate
CID 678510

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate (CID 678514) is ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(CC)s1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate?
The InChIKey is BKJNRBJOGKPVGQ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-10-5-6-11(16-10)7-9(8-13)12(14)15-4-2/h5-7H,3-4H2,1-2H3/b9-7-.
What are the key properties of ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate?
ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate has a molecular weight of 235.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(5-ethylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 678514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).