3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile

C19H11N3S — CID 797727

IUPAC3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)ncc2cc3ccccc3nc12
InChIInChI=1S/C19H11N3S/c20-11-16-18-14(10-13-6-4-5-9-17(13)22-18)12-21-19(16)23-15-7-2-1-3-8-15/h1-10,12H
InChIKeyGYGNTBSGPUFNTO-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.81
Rot. Bonds2

About 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile

3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile (PubChem CID 797727) has the molecular formula C19H11N3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile
PubChem CID797727
Molecular FormulaC19H11N3S
Molecular Weight313.38 g/mol
Exact Mass313.07
IUPAC Name3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)ncc2cc3ccccc3nc12
InChIInChI=1S/C19H11N3S/c20-11-16-18-14(10-13-6-4-5-9-17(13)22-18)12-21-19(16)23-15-7-2-1-3-8-15/h1-10,12H
InChIKeyGYGNTBSGPUFNTO-UHFFFAOYSA-N
XLogP4.81
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile?
The IUPAC name of 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile (CID 797727) is 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile?
The canonical SMILES for 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile is N#Cc1c(Sc2ccccc2)ncc2cc3ccccc3nc12.
What is the InChIKey of 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile?
The InChIKey is GYGNTBSGPUFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c20-11-16-18-14(10-13-6-4-5-9-17(13)22-18)12-21-19(16)23-15-7-2-1-3-8-15/h1-10,12H.
What are the key properties of 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile?
3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile has a molecular weight of 313.38 g/mol, XLogP of 4.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylbenzo[b][1,6]naphthyridine-4-carbonitrile is sourced from PubChem (CID 797727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).