propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate

C11H10BrNO2S — CID 721913

IUPACpropan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1ccsc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7(2)15-11(14)9(6-13)5-8-3-4-16-10(8)12/h3-5,7H,1-2H3/b9-5+
InChIKeyPPYSWNBIZSUVJS-WEVVVXLNSA-N
MW300.18 g/mol
LogP3.37
Rot. Bonds3

About propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate

propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate (PubChem CID 721913) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
PubChem CID721913
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Namepropan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
SMILESCC(C)OC(=O)/C(C#N)=C/c1ccsc1Br
InChIInChI=1S/C11H10BrNO2S/c1-7(2)15-11(14)9(6-13)5-8-3-4-16-10(8)12/h3-5,7H,1-2H3/b9-5+
InChIKeyPPYSWNBIZSUVJS-WEVVVXLNSA-N
XLogP3.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.37
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

propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
CID 727736
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236
propan-2-yl (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 9032932
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate (CID 721913) is propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate is CC(C)OC(=O)/C(C#N)=C/c1ccsc1Br.
What is the InChIKey of propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is PPYSWNBIZSUVJS-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c1-7(2)15-11(14)9(6-13)5-8-3-4-16-10(8)12/h3-5,7H,1-2H3/b9-5+.
What are the key properties of propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate?
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 300.18 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 721913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).