2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile

C18H10N2O2S2 — CID 10020784

IUPAC2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)S(=O)(=O)C(c2cccs2)=C1
InChIInChI=1S/C18H10N2O2S2/c19-11-15(12-20)14-9-17(13-5-2-1-3-6-13)24(21,22)18(10-14)16-7-4-8-23-16/h1-10H
InChIKeyZTBCMAXJADPXLX-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.90
Rot. Bonds2

About 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile

2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile (PubChem CID 10020784) has the molecular formula C18H10N2O2S2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile
PubChem CID10020784
Molecular FormulaC18H10N2O2S2
Molecular Weight350.42 g/mol
Exact Mass350.02
IUPAC Name2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1C=C(c2ccccc2)S(=O)(=O)C(c2cccs2)=C1
InChIInChI=1S/C18H10N2O2S2/c19-11-15(12-20)14-9-17(13-5-2-1-3-6-13)24(21,22)18(10-14)16-7-4-8-23-16/h1-10H
InChIKeyZTBCMAXJADPXLX-UHFFFAOYSA-N
XLogP3.90
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.90
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-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile (CID 10020784) is 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile is N#CC(C#N)=C1C=C(c2ccccc2)S(=O)(=O)C(c2cccs2)=C1.
What is the InChIKey of 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile?
The InChIKey is ZTBCMAXJADPXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O2S2/c19-11-15(12-20)14-9-17(13-5-2-1-3-6-13)24(21,22)18(10-14)16-7-4-8-23-16/h1-10H.
What are the key properties of 2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile?
2-(1,1-dioxo-2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile has a molecular weight of 350.42 g/mol, XLogP of 3.90, 2 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-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 10020784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).