ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate

C13H9ClN2O2S — CID 86611807

IUPACethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(Cl)c(C#N)cnc2s1
InChIInChI=1S/C13H9ClN2O2S/c1-2-18-11(17)4-3-9-5-10-12(14)8(6-15)7-16-13(10)19-9/h3-5,7H,2H2,1H3/b4-3+
InChIKeyISNJHLWFWSYTAT-ONEGZZNKSA-N
MW292.75 g/mol
LogP3.40
Rot. Bonds3

About ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate

ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate (PubChem CID 86611807) has the molecular formula C13H9ClN2O2S and a molecular weight of 292.75 g/mol. Its IUPAC name is ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate
PubChem CID86611807
Molecular FormulaC13H9ClN2O2S
Molecular Weight292.75 g/mol
Exact Mass292.01
IUPAC Nameethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(Cl)c(C#N)cnc2s1
InChIInChI=1S/C13H9ClN2O2S/c1-2-18-11(17)4-3-9-5-10-12(14)8(6-15)7-16-13(10)19-9/h3-5,7H,2H2,1H3/b4-3+
InChIKeyISNJHLWFWSYTAT-ONEGZZNKSA-N
XLogP3.40
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
methyl 4-chloro-5-cyanothieno[2,3-b]pyridine-2-carboxylate
CID 69252041
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 57408075
ethyl 3-(5-cyanothiophen-3-yl)prop-2-enoate
CID 169480013
ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169481120
tert-butyl 3-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]thieno[2,3-b]pyridin-2-yl]prop-2-enoate
CID 90909974
ethyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 13145237
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl (E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoate
CID 67094393
ethyl 2-(6-chloro-4-cyano-3-pyridinyl)acetate
CID 133097864
ethyl (E)-3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 134511046

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate (CID 86611807) is ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1cc2c(Cl)c(C#N)cnc2s1.
What is the InChIKey of ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate?
The InChIKey is ISNJHLWFWSYTAT-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H9ClN2O2S/c1-2-18-11(17)4-3-9-5-10-12(14)8(6-15)7-16-13(10)19-9/h3-5,7H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate?
ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate has a molecular weight of 292.75 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-chloro-5-cyanothieno[2,3-b]pyridin-2-yl)prop-2-enoate is sourced from PubChem (CID 86611807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).