2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile

C24H19N3OS — CID 170693613

IUPAC2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/C2=C3Oc4cc(N)ccc4C=C3CCC2)S1
InChIInChI=1S/C24H19N3OS/c1-15-9-19(20(13-25)14-26)11-22(29-15)8-6-16-3-2-4-18-10-17-5-7-21(27)12-23(17)28-24(16)18/h5-12H,2-4,27H2,1H3/b8-6+
InChIKeyDBXXARWHBFHWRO-SOFGYWHQSA-N
MW397.50 g/mol
LogP5.92
Rot. Bonds2

About 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile

2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile (PubChem CID 170693613) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile
PubChem CID170693613
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(/C=C/C2=C3Oc4cc(N)ccc4C=C3CCC2)S1
InChIInChI=1S/C24H19N3OS/c1-15-9-19(20(13-25)14-26)11-22(29-15)8-6-16-3-2-4-18-10-17-5-7-21(27)12-23(17)28-24(16)18/h5-12H,2-4,27H2,1H3/b8-6+
InChIKeyDBXXARWHBFHWRO-SOFGYWHQSA-N
XLogP5.92
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile (CID 170693613) is 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(/C=C/C2=C3Oc4cc(N)ccc4C=C3CCC2)S1.
What is the InChIKey of 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
The InChIKey is DBXXARWHBFHWRO-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-15-9-19(20(13-25)14-26)11-22(29-15)8-6-16-3-2-4-18-10-17-5-7-21(27)12-23(17)28-24(16)18/h5-12H,2-4,27H2,1H3/b8-6+.
What are the key properties of 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile?
2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile has a molecular weight of 397.50 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(6-amino-2,3-dihydro-1H-xanthen-4-yl)ethenyl]-6-methylthiopyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 170693613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).