(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide

C16H14N2OS — CID 1051898

IUPAC(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccs1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-12(13-6-3-2-4-7-13)18-16(19)14(11-17)10-15-8-5-9-20-15/h2-10,12H,1H3,(H,18,19)/b14-10+/t12-/m0/s1
InChIKeyOTYUDKODAODTBH-LQELWAHVSA-N
MW282.37 g/mol
LogP3.53
Rot. Bonds4

About (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide

(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 1051898) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID1051898
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1cccs1)c1ccccc1
InChIInChI=1S/C16H14N2OS/c1-12(13-6-3-2-4-7-13)18-16(19)14(11-17)10-15-8-5-9-20-15/h2-10,12H,1H3,(H,18,19)/b14-10+/t12-/m0/s1
InChIKeyOTYUDKODAODTBH-LQELWAHVSA-N
XLogP3.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide (CID 1051898) is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1cccs1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is OTYUDKODAODTBH-LQELWAHVSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12(13-6-3-2-4-7-13)18-16(19)14(11-17)10-15-8-5-9-20-15/h2-10,12H,1H3,(H,18,19)/b14-10+/t12-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide?
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 282.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 1051898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).