7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile

C20H14N2OS — CID 164625442

IUPAC7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(SC3CCCC3)c3cccc(c23)C1=O
InChIInChI=1S/C20H14N2OS/c21-10-16-13-8-9-18(24-12-4-1-2-5-12)14-6-3-7-15(19(13)14)20(23)17(16)11-22/h3,6-9,12H,1-2,4-5H2
InChIKeyOLBBBEZWKRHRNK-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.87
Rot. Bonds2

About 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile

7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile (PubChem CID 164625442) has the molecular formula C20H14N2OS and a molecular weight of 330.41 g/mol. Its IUPAC name is 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile.

Molecular Properties

Compound Name7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
PubChem CID164625442
Molecular FormulaC20H14N2OS
Molecular Weight330.41 g/mol
Exact Mass330.08
IUPAC Name7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile
SMILESN#CC1=C(C#N)c2ccc(SC3CCCC3)c3cccc(c23)C1=O
InChIInChI=1S/C20H14N2OS/c21-10-16-13-8-9-18(24-12-4-1-2-5-12)14-6-3-7-15(19(13)14)20(23)17(16)11-22/h3,6-9,12H,1-2,4-5H2
InChIKeyOLBBBEZWKRHRNK-UHFFFAOYSA-N
XLogP4.87
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The IUPAC name of 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile (CID 164625442) is 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile.
What is the SMILES notation for 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The canonical SMILES for 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile is N#CC1=C(C#N)c2ccc(SC3CCCC3)c3cccc(c23)C1=O.
What is the InChIKey of 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
The InChIKey is OLBBBEZWKRHRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2OS/c21-10-16-13-8-9-18(24-12-4-1-2-5-12)14-6-3-7-15(19(13)14)20(23)17(16)11-22/h3,6-9,12H,1-2,4-5H2.
What are the key properties of 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile?
7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile has a molecular weight of 330.41 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentylsulfanyl-3-oxophenalene-1,2-dicarbonitrile is sourced from PubChem (CID 164625442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).