propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate

C13H15NO2S — CID 727736

IUPACpropan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)s1
InChIInChI=1S/C13H15NO2S/c1-8(2)16-13(15)12(7-14)6-11-5-9(3)17-10(11)4/h5-6,8H,1-4H3/b12-6-
InChIKeyRRTYVGQZYIVZEX-SDQBBNPISA-N
MW249.33 g/mol
LogP3.22
Rot. Bonds3

About propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate

propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate (PubChem CID 727736) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
PubChem CID727736
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Namepropan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)s1
InChIInChI=1S/C13H15NO2S/c1-8(2)16-13(15)12(7-14)6-11-5-9(3)17-10(11)4/h5-6,8H,1-4H3/b12-6-
InChIKeyRRTYVGQZYIVZEX-SDQBBNPISA-N
XLogP3.22
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.22
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

(E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
CID 727729
2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enethioamide
CID 3252114
propan-2-yl 3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721912
propan-2-yl (E)-3-(2-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 721913
propan-2-yl 2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139577993
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 (E)-2-cyano-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enoate
CID 9032932
propan-2-yl 3-(6-bromo-4-chloro-3-pyridinyl)-2-cyanoprop-2-enoate
CID 154755236
methyl (E)-2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 6159587
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate (CID 727736) is propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate is Cc1cc(/C=C(/C#N)C(=O)OC(C)C)c(C)s1.
What is the InChIKey of propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
The InChIKey is RRTYVGQZYIVZEX-SDQBBNPISA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)16-13(15)12(7-14)6-11-5-9(3)17-10(11)4/h5-6,8H,1-4H3/b12-6-.
What are the key properties of propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate?
propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate has a molecular weight of 249.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enoate is sourced from PubChem (CID 727736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).