4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile

C15H11ClN2S — CID 5254047

IUPAC4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=S)CCC2
InChIInChI=1S/C15H11ClN2S/c16-10-6-4-9(5-7-10)14-11-2-1-3-13(11)18-15(19)12(14)8-17/h4-7H,1-3H2,(H,18,19)
InChIKeyANILBBONBJTZMC-UHFFFAOYSA-N
MW286.79 g/mol
LogP4.42
Rot. Bonds1

About 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile

4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile (PubChem CID 5254047) has the molecular formula C15H11ClN2S and a molecular weight of 286.79 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
PubChem CID5254047
Molecular FormulaC15H11ClN2S
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Name4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=S)CCC2
InChIInChI=1S/C15H11ClN2S/c16-10-6-4-9(5-7-10)14-11-2-1-3-13(11)18-15(19)12(14)8-17/h4-7H,1-3H2,(H,18,19)
InChIKeyANILBBONBJTZMC-UHFFFAOYSA-N
XLogP4.42
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile (CID 5254047) is 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile is N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=S)CCC2.
What is the InChIKey of 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is ANILBBONBJTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S/c16-10-6-4-9(5-7-10)14-11-2-1-3-13(11)18-15(19)12(14)8-17/h4-7H,1-3H2,(H,18,19).
What are the key properties of 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile?
4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 286.79 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-sulfanylidene-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 5254047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).