2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C17H16ClN3S — CID 845696

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2
InChIInChI=1S/C17H16ClN3S/c18-16-7-6-12(10-20-16)11-22-17-14(9-19)8-13-4-2-1-3-5-15(13)21-17/h6-8,10H,1-5,11H2
InChIKeyBIBYFDRCNOOEIM-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.56
Rot. Bonds3

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 845696) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID845696
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2
InChIInChI=1S/C17H16ClN3S/c18-16-7-6-12(10-20-16)11-22-17-14(9-19)8-13-4-2-1-3-5-15(13)21-17/h6-8,10H,1-5,11H2
InChIKeyBIBYFDRCNOOEIM-UHFFFAOYSA-N
XLogP4.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile with MolForge

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Related Compounds

4-(4-Chlorophenyl)-2-pyridin-4-yl-1,3-thiazole
CID 2806768
3-Chloro-4-(2-pyridylthiomethyl)benzenecarbonitrile
CID 726070
{2-[(4-Chlorophenyl)sulfanyl]-3-pyridinyl}acetonitrile
CID 826782
2-(Pyridin-3-ylmethylsulfanyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 947049
3-(4-Chloro-phenyl)-6-(pyridin-2-ylmethylsulfanyl)-pyridazine
CID 3227974
2-(Pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 648350
6-Ethyl-5-methyl-2-[(pyridin-3-ylmethyl)sulfanyl]nicotinonitrile
CID 660204
2-[(2-Chlorophenyl)methylsulfanyl]-4-(dimethylamino)pyridine-3-carbonitrile
CID 755898
6-Ethylsulfanyl-[2,3']bipyridinyl-5-carbonitrile
CID 912276
2-[(3-Fluorophenyl)methylsulfanyl]-6-methyl-4-pyridin-3-ylpyridine-3-carbonitrile
CID 931521
2-[(2,4-Dichlorophenyl)methylsulfanyl]-6-pyridin-3-ylpyridine-3-carbonitrile
CID 1036389
5-(4-Chlorophenyl)-2-(phenylsulfanyl)nicotinonitrile
CID 1479153

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 845696) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is BIBYFDRCNOOEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3S/c18-16-7-6-12(10-20-16)11-22-17-14(9-19)8-13-4-2-1-3-5-15(13)21-17/h6-8,10H,1-5,11H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 329.86 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 845696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).