2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile

C21H22N4O3S2 — CID 87839615

IUPAC2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)CSS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O3S2/c1-5-25(6-2)17-9-7-15(8-10-17)19-18(13-24)20(16(11-22)12-23)28-21(19,3)14-29-30(4,26)27/h7-10H,5-6,14H2,1-4H3
InChIKeyTTYWYYBGIFXUIT-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile (PubChem CID 87839615) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile
PubChem CID87839615
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)CSS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O3S2/c1-5-25(6-2)17-9-7-15(8-10-17)19-18(13-24)20(16(11-22)12-23)28-21(19,3)14-29-30(4,26)27/h7-10H,5-6,14H2,1-4H3
InChIKeyTTYWYYBGIFXUIT-UHFFFAOYSA-N
XLogP3.59
TPSA117.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile (CID 87839615) is 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile is CCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)CSS(C)(=O)=O)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is TTYWYYBGIFXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-5-25(6-2)17-9-7-15(8-10-17)19-18(13-24)20(16(11-22)12-23)28-21(19,3)14-29-30(4,26)27/h7-10H,5-6,14H2,1-4H3.
What are the key properties of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 442.57 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(methylsulfonylsulfanylmethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 87839615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).