1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile

C18H20N2OS — CID 15665198

About 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile

1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile (PubChem CID 15665198) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile
• PubChem CID: 15665198
• Molecular Formula: C18H20N2OS
• Molecular Weight: 312.44 g/mol
• Exact Mass: 312.13
• IUPAC Name: 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile
• SMILES: N#Cc1c2c(c(-c3ccco3)[nH]c1=S)CCCCCCCC2
• InChI: InChI=1S/C18H20N2OS/c19-12-15-13-8-5-3-1-2-4-6-9-14(13)17(20-18(15)22)16-10-7-11-21-16/h7,10-11H,1-6,8-9H2,(H,20,22)
• InChIKey: NAJUFDUDXGSZLW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 52.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	312.44
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile?

The IUPAC name of 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile (CID 15665198) is 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile.

What is the SMILES notation for 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile?

The canonical SMILES for 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile is N#Cc1c2c(c(-c3ccco3)[nH]c1=S)CCCCCCCC2.

What is the InChIKey of 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile?

The InChIKey is NAJUFDUDXGSZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c19-12-15-13-8-5-3-1-2-4-6-9-14(13)17(20-18(15)22)16-10-7-11-21-16/h7,10-11H,1-6,8-9H2,(H,20,22).

What are the key properties of 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile?

1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile has a molecular weight of 312.44 g/mol, XLogP of 5.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(furan-2-yl)-3-sulfanylidene-5,6,7,8,9,10,11,12-octahydro-2H-cyclodeca[c]pyridine-4-carbonitrile is sourced from PubChem (CID 15665198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).