4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

C17H15ClN2S — CID 4158525

IUPAC4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCCC2
InChIInChI=1S/C17H15ClN2S/c18-14-8-5-4-6-11(14)16-12-7-2-1-3-9-15(12)20-17(21)13(16)10-19/h4-6,8H,1-3,7,9H2,(H,20,21)
InChIKeySBQDACOLKNTFJC-UHFFFAOYSA-N
MW314.84 g/mol
LogP5.21
Rot. Bonds1

About 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile

4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (PubChem CID 4158525) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
PubChem CID4158525
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCCC2
InChIInChI=1S/C17H15ClN2S/c18-14-8-5-4-6-11(14)16-12-7-2-1-3-9-15(12)20-17(21)13(16)10-19/h4-6,8H,1-3,7,9H2,(H,20,21)
InChIKeySBQDACOLKNTFJC-UHFFFAOYSA-N
XLogP5.21
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.84
LogP ≤ 55.21
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'}

Analyze 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile (CID 4158525) is 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=S)CCCCC2.
What is the InChIKey of 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is SBQDACOLKNTFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2S/c18-14-8-5-4-6-11(14)16-12-7-2-1-3-9-15(12)20-17(21)13(16)10-19/h4-6,8H,1-3,7,9H2,(H,20,21).
What are the key properties of 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 314.84 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-2-sulfanylidene-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 4158525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).