4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline

C20H21IN2S — CID 169178077

IUPAC4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline
SMILESICCCCCCSc1ccnc2cc(-c3ccccn3)ccc12
InChIInChI=1S/C20H21IN2S/c21-11-4-1-2-6-14-24-20-10-13-23-19-15-16(8-9-17(19)20)18-7-3-5-12-22-18/h3,5,7-10,12-13,15H,1-2,4,6,11,14H2
InChIKeyTXAUNMLQVXZXCH-UHFFFAOYSA-N
MW448.37 g/mol
LogP6.38
Rot. Bonds8

About 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline

4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline (PubChem CID 169178077) has the molecular formula C20H21IN2S and a molecular weight of 448.37 g/mol. Its IUPAC name is 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline.

Molecular Properties

Compound Name4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline
PubChem CID169178077
Molecular FormulaC20H21IN2S
Molecular Weight448.37 g/mol
Exact Mass448.05
IUPAC Name4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline
SMILESICCCCCCSc1ccnc2cc(-c3ccccn3)ccc12
InChIInChI=1S/C20H21IN2S/c21-11-4-1-2-6-14-24-20-10-13-23-19-15-16(8-9-17(19)20)18-7-3-5-12-22-18/h3,5,7-10,12-13,15H,1-2,4,6,11,14H2
InChIKeyTXAUNMLQVXZXCH-UHFFFAOYSA-N
XLogP6.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline?
The IUPAC name of 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline (CID 169178077) is 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline.
What is the SMILES notation for 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline?
The canonical SMILES for 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline is ICCCCCCSc1ccnc2cc(-c3ccccn3)ccc12.
What is the InChIKey of 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline?
The InChIKey is TXAUNMLQVXZXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2S/c21-11-4-1-2-6-14-24-20-10-13-23-19-15-16(8-9-17(19)20)18-7-3-5-12-22-18/h3,5,7-10,12-13,15H,1-2,4,6,11,14H2.
What are the key properties of 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline?
4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline has a molecular weight of 448.37 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-iodohexylsulfanyl)-7-pyridin-2-ylquinoline is sourced from PubChem (CID 169178077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).