ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate

C11H11NO2S — CID 170795599

IUPACethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1csc(C#N)c1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h3-4,6,8H,2,5H2,1H3
InChIKeyDDLCHGCPYQLYPV-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.59
Rot. Bonds4

About ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate

ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate (PubChem CID 170795599) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
PubChem CID170795599
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1csc(C#N)c1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h3-4,6,8H,2,5H2,1H3
InChIKeyDDLCHGCPYQLYPV-UHFFFAOYSA-N
XLogP2.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
CID 169480013
4-(3-aminoprop-1-enyl)thiophene-2-carbonitrile
CID 169463120
ethyl 4-(6-amino-5-cyano-3-pyridinyl)but-3-enoate
CID 170796244
ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]but-3-enoate
CID 170797068
ethyl 4-(4-hydroxy-3,5-dimethylphenyl)but-3-enoate
CID 170796048
ethyl 4-(2-cyanophenyl)but-3-enoate
CID 170795854
ethyl 4-[3-(cyanomethyl)-4-fluorophenyl]but-3-enoate
CID 170796517
ethyl 4-(4-sulfanylphenyl)but-3-enoate
CID 170795544
ethyl 4-(4-ethylphenyl)but-3-enoate
CID 170795670
ethyl 4-(3,5-dichloro-4-fluorophenyl)but-3-enoate
CID 170795936
ethyl 4-(3-chloro-5-hydroxyphenyl)but-3-enoate
CID 170795714
ethyl 4-(2-methylthiophen-3-yl)but-3-enoate
CID 170795516

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate?
The IUPAC name of ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate (CID 170795599) is ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate is CCOC(=O)CC=Cc1csc(C#N)c1.
What is the InChIKey of ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate?
The InChIKey is DDLCHGCPYQLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)5-3-4-9-6-10(7-12)15-8-9/h3-4,6,8H,2,5H2,1H3.
What are the key properties of ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate?
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate has a molecular weight of 221.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate is sourced from PubChem (CID 170795599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).