3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile

C19H12ClN3S — CID 3775380

IUPAC3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile
SMILESN#Cc1c(Cl)ncc2c1Nc1ccccc1C2Sc1ccccc1
InChIInChI=1S/C19H12ClN3S/c20-19-14(10-21)17-15(11-22-19)18(24-12-6-2-1-3-7-12)13-8-4-5-9-16(13)23-17/h1-9,11,18,23H
InChIKeyZJMACDCIQQNDPC-UHFFFAOYSA-N
MW349.85 g/mol
LogP5.55
Rot. Bonds2

About 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile

3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile (PubChem CID 3775380) has the molecular formula C19H12ClN3S and a molecular weight of 349.85 g/mol. Its IUPAC name is 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile
PubChem CID3775380
Molecular FormulaC19H12ClN3S
Molecular Weight349.85 g/mol
Exact Mass349.04
IUPAC Name3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile
SMILESN#Cc1c(Cl)ncc2c1Nc1ccccc1C2Sc1ccccc1
InChIInChI=1S/C19H12ClN3S/c20-19-14(10-21)17-15(11-22-19)18(24-12-6-2-1-3-7-12)13-8-4-5-9-16(13)23-17/h1-9,11,18,23H
InChIKeyZJMACDCIQQNDPC-UHFFFAOYSA-N
XLogP5.55
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.85
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile (CID 3775380) is 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile is N#Cc1c(Cl)ncc2c1Nc1ccccc1C2Sc1ccccc1.
What is the InChIKey of 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile?
The InChIKey is ZJMACDCIQQNDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3S/c20-19-14(10-21)17-15(11-22-19)18(24-12-6-2-1-3-7-12)13-8-4-5-9-16(13)23-17/h1-9,11,18,23H.
What are the key properties of 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile?
3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile has a molecular weight of 349.85 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-10-phenylsulfanyl-5,10-dihydrobenzo[b][1,6]naphthyridine-4-carbonitrile is sourced from PubChem (CID 3775380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).