ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate

C10H9NO2S — CID 169480013

IUPACethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1csc(C#N)c1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)4-3-8-5-9(6-11)14-7-8/h3-5,7H,2H2,1H3
InChIKeyJZBHFXIIHUFFHF-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.20
Rot. Bonds3

About ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate

ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate (PubChem CID 169480013) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
PubChem CID169480013
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Nameethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
SMILESCCOC(=O)C=Cc1csc(C#N)c1
InChIInChI=1S/C10H9NO2S/c1-2-13-10(12)4-3-8-5-9(6-11)14-7-8/h3-5,7H,2H2,1H3
InChIKeyJZBHFXIIHUFFHF-UHFFFAOYSA-N
XLogP2.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
CID 71169926
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl 3-(2-amino-5-cyanophenyl)prop-2-enoate
CID 169480310
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl (Z)-3-(4-methylsulfonylphenyl)prop-2-enoate
CID 86308026
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate?
The IUPAC name of ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate (CID 169480013) is ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate is CCOC(=O)C=Cc1csc(C#N)c1.
What is the InChIKey of ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate?
The InChIKey is JZBHFXIIHUFFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-2-13-10(12)4-3-8-5-9(6-11)14-7-8/h3-5,7H,2H2,1H3.
What are the key properties of ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate?
ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate has a molecular weight of 207.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 169480013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).