(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile

C21H15NOS — CID 167465053

IUPAC(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile
SMILESC/C=C/C1=C/C(=C(/C#N)C(=O)c2ccccc2)c2ccccc2S1
InChIInChI=1S/C21H15NOS/c1-2-8-16-13-18(17-11-6-7-12-20(17)24-16)19(14-22)21(23)15-9-4-3-5-10-15/h2-13H,1H3/b8-2+,19-18+
InChIKeyVWAGUVZVMNCJAA-NYBMARAISA-N
MW329.42 g/mol
LogP5.41
Rot. Bonds3

About (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile

(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile (PubChem CID 167465053) has the molecular formula C21H15NOS and a molecular weight of 329.42 g/mol. Its IUPAC name is (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile
PubChem CID167465053
Molecular FormulaC21H15NOS
Molecular Weight329.42 g/mol
Exact Mass329.09
IUPAC Name(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile
SMILESC/C=C/C1=C/C(=C(/C#N)C(=O)c2ccccc2)c2ccccc2S1
InChIInChI=1S/C21H15NOS/c1-2-8-16-13-18(17-11-6-7-12-20(17)24-16)19(14-22)21(23)15-9-4-3-5-10-15/h2-13H,1H3/b8-2+,19-18+
InChIKeyVWAGUVZVMNCJAA-NYBMARAISA-N
XLogP5.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
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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Related Compounds

ethyl (2Z)-2-cyano-2-(2-phenylthiochromen-4-ylidene)acetate
CID 6048317
(3Z)-2-phenyl-3-[2-[(E)-prop-1-enyl]chromen-4-ylidene]prop-1-ene-1,1,3-tricarbonitrile
CID 167465111
(2Z)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)-3-phenylpropanenitrile
CID 6069069
2-[3-(1-cyano-2-oxo-2-phenylethylidene)-2,4,8,10-tetrazaspiro[5.5]undecan-9-ylidene]-3-oxo-3-phenylpropanenitrile
CID 11797291
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2Z)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 84819208
(2E)-2-hydroxyimino-3-oxo-3-phenylpropanenitrile
CID 15731536
(Z)-3-amino-2-benzoylprop-2-enenitrile
CID 163298750
3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
CID 69428603
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile?
The IUPAC name of (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile (CID 167465053) is (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile.
What is the SMILES notation for (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile?
The canonical SMILES for (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile is C/C=C/C1=C/C(=C(/C#N)C(=O)c2ccccc2)c2ccccc2S1.
What is the InChIKey of (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile?
The InChIKey is VWAGUVZVMNCJAA-NYBMARAISA-N. The full InChI is InChI=1S/C21H15NOS/c1-2-8-16-13-18(17-11-6-7-12-20(17)24-16)19(14-22)21(23)15-9-4-3-5-10-15/h2-13H,1H3/b8-2+,19-18+.
What are the key properties of (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile?
(2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile has a molecular weight of 329.42 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-oxo-3-phenyl-2-[2-[(E)-prop-1-enyl]thiochromen-4-ylidene]propanenitrile is sourced from PubChem (CID 167465053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).