3-benzylsulfanyl-8-chloro-1,7-naphthyridine

C15H11ClN2S — CID 86687547

IUPAC3-benzylsulfanyl-8-chloro-1,7-naphthyridine
SMILESClc1nccc2cc(SCc3ccccc3)cnc12
InChIInChI=1S/C15H11ClN2S/c16-15-14-12(6-7-17-15)8-13(9-18-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyIXZFTICMQRBMPL-UHFFFAOYSA-N
MW286.79 g/mol
LogP4.58
Rot. Bonds3

About 3-benzylsulfanyl-8-chloro-1,7-naphthyridine

3-benzylsulfanyl-8-chloro-1,7-naphthyridine (PubChem CID 86687547) has the molecular formula C15H11ClN2S and a molecular weight of 286.79 g/mol. Its IUPAC name is 3-benzylsulfanyl-8-chloro-1,7-naphthyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-8-chloro-1,7-naphthyridine
PubChem CID86687547
Molecular FormulaC15H11ClN2S
Molecular Weight286.79 g/mol
Exact Mass286.03
IUPAC Name3-benzylsulfanyl-8-chloro-1,7-naphthyridine
SMILESClc1nccc2cc(SCc3ccccc3)cnc12
InChIInChI=1S/C15H11ClN2S/c16-15-14-12(6-7-17-15)8-13(9-18-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyIXZFTICMQRBMPL-UHFFFAOYSA-N
XLogP4.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-8-chloro-1,7-naphthyridine?
The IUPAC name of 3-benzylsulfanyl-8-chloro-1,7-naphthyridine (CID 86687547) is 3-benzylsulfanyl-8-chloro-1,7-naphthyridine.
What is the SMILES notation for 3-benzylsulfanyl-8-chloro-1,7-naphthyridine?
The canonical SMILES for 3-benzylsulfanyl-8-chloro-1,7-naphthyridine is Clc1nccc2cc(SCc3ccccc3)cnc12.
What is the InChIKey of 3-benzylsulfanyl-8-chloro-1,7-naphthyridine?
The InChIKey is IXZFTICMQRBMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2S/c16-15-14-12(6-7-17-15)8-13(9-18-14)19-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-benzylsulfanyl-8-chloro-1,7-naphthyridine?
3-benzylsulfanyl-8-chloro-1,7-naphthyridine has a molecular weight of 286.79 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-8-chloro-1,7-naphthyridine is sourced from PubChem (CID 86687547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).