2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile

C18H12N2S2 — CID 139233060

IUPAC2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=S)-c1ccccc1CC2
InChIInChI=1S/C18H12N2S2/c19-10-14-16(15-6-3-9-22-15)13-8-7-11-4-1-2-5-12(11)17(13)20-18(14)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyYIFUXFHXMMOQSA-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.11
Rot. Bonds1

About 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile

2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile (PubChem CID 139233060) has the molecular formula C18H12N2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
PubChem CID139233060
Molecular FormulaC18H12N2S2
Molecular Weight320.44 g/mol
Exact Mass320.04
IUPAC Name2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile
SMILESN#Cc1c(-c2cccs2)c2c([nH]c1=S)-c1ccccc1CC2
InChIInChI=1S/C18H12N2S2/c19-10-14-16(15-6-3-9-22-15)13-8-7-11-4-1-2-5-12(11)17(13)20-18(14)21/h1-6,9H,7-8H2,(H,20,21)
InChIKeyYIFUXFHXMMOQSA-UHFFFAOYSA-N
XLogP5.11
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The IUPAC name of 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile (CID 139233060) is 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The canonical SMILES for 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile is N#Cc1c(-c2cccs2)c2c([nH]c1=S)-c1ccccc1CC2.
What is the InChIKey of 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
The InChIKey is YIFUXFHXMMOQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S2/c19-10-14-16(15-6-3-9-22-15)13-8-7-11-4-1-2-5-12(11)17(13)20-18(14)21/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile?
2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-4-thiophen-2-yl-5,6-dihydro-1H-benzo[h]quinoline-3-carbonitrile is sourced from PubChem (CID 139233060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).