2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile

C21H16N2O2S2 — CID 10430631

IUPAC2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile
SMILESCC(C)c1ccc(C2=CC(=C(C#N)C#N)C=C(c3cccs3)S2(=O)=O)cc1
InChIInChI=1S/C21H16N2O2S2/c1-14(2)15-5-7-16(8-6-15)20-10-17(18(12-22)13-23)11-21(27(20,24)25)19-4-3-9-26-19/h3-11,14H,1-2H3
InChIKeyXZHPZCCOQXPZON-UHFFFAOYSA-N
MW392.51 g/mol
LogP5.03
Rot. Bonds3

About 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile

2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile (PubChem CID 10430631) has the molecular formula C21H16N2O2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile
PubChem CID10430631
Molecular FormulaC21H16N2O2S2
Molecular Weight392.51 g/mol
Exact Mass392.07
IUPAC Name2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile
SMILESCC(C)c1ccc(C2=CC(=C(C#N)C#N)C=C(c3cccs3)S2(=O)=O)cc1
InChIInChI=1S/C21H16N2O2S2/c1-14(2)15-5-7-16(8-6-15)20-10-17(18(12-22)13-23)11-21(27(20,24)25)19-4-3-9-26-19/h3-11,14H,1-2H3
InChIKeyXZHPZCCOQXPZON-UHFFFAOYSA-N
XLogP5.03
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile (CID 10430631) is 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile is CC(C)c1ccc(C2=CC(=C(C#N)C#N)C=C(c3cccs3)S2(=O)=O)cc1.
What is the InChIKey of 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile?
The InChIKey is XZHPZCCOQXPZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S2/c1-14(2)15-5-7-16(8-6-15)20-10-17(18(12-22)13-23)11-21(27(20,24)25)19-4-3-9-26-19/h3-11,14H,1-2H3.
What are the key properties of 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile?
2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile has a molecular weight of 392.51 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dioxo-2-(4-propan-2-ylphenyl)-6-thiophen-2-ylthiopyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 10430631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).