ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate

C10H8BrNO2S — CID 678535

IUPACethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Br)cs1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3
InChIKeyBWZKDBXRVLFPAW-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.98
Rot. Bonds3

About ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate

ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate (PubChem CID 678535) has the molecular formula C10H8BrNO2S and a molecular weight of 286.15 g/mol. Its IUPAC name is ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
PubChem CID678535
Molecular FormulaC10H8BrNO2S
Molecular Weight286.15 g/mol
Exact Mass284.95
IUPAC Nameethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc(Br)cs1
InChIInChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3
InChIKeyBWZKDBXRVLFPAW-UHFFFAOYSA-N
XLogP2.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.98
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 4-[(E)-3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7481298
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-propylprop-2-enamide
CID 17376821
ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (Z)-3-(5-bromofuran-2-yl)-2-cyanoprop-2-enoate
CID 6298020
butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 76860925
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-2-cyano-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoate
CID 51111224
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate (CID 678535) is ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cc(Br)cs1.
What is the InChIKey of ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
The InChIKey is BWZKDBXRVLFPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO2S/c1-2-14-10(13)7(5-12)3-9-4-8(11)6-15-9/h3-4,6H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate?
ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate has a molecular weight of 286.15 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromothiophen-2-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 678535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).