[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C16H13NO2S — CID 8516105

IUPAC[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESC[C@H](C#N)OC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H13NO2S/c1-12(11-17)19-16(18)10-8-14-7-9-15(20-14)13-5-3-2-4-6-13/h2-10,12H,1H3/b10-8+/t12-/m1/s1
InChIKeyCUEHTNXSDVYEHB-ZJNQMXKESA-N
MW283.35 g/mol
LogP3.88
Rot. Bonds4

About [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 8516105) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID8516105
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESC[C@H](C#N)OC(=O)/C=C/c1ccc(-c2ccccc2)s1
InChIInChI=1S/C16H13NO2S/c1-12(11-17)19-16(18)10-8-14-7-9-15(20-14)13-5-3-2-4-6-13/h2-10,12H,1H3/b10-8+/t12-/m1/s1
InChIKeyCUEHTNXSDVYEHB-ZJNQMXKESA-N
XLogP3.88
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 47009511
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384877
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
(E)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 47116505
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384873
methyl 3-[(E)-3-(5-phenylthiophen-2-yl)prop-2-enoyl]oxybenzoate
CID 8895236
ethyl (E)-3-[5-(4-methylphenyl)thiophen-2-yl]prop-2-enoate
CID 70958646
3-[5-(4-methylphenyl)thiophen-2-yl]-1-phenylprop-2-en-1-one
CID 71366312
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
methyl (E)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enoate
CID 113220269
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 8516105) is [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is C[C@H](C#N)OC(=O)/C=C/c1ccc(-c2ccccc2)s1.
What is the InChIKey of [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is CUEHTNXSDVYEHB-ZJNQMXKESA-N. The full InChI is InChI=1S/C16H13NO2S/c1-12(11-17)19-16(18)10-8-14-7-9-15(20-14)13-5-3-2-4-6-13/h2-10,12H,1H3/b10-8+/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 283.35 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8516105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).