6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

C18H19N3S — CID 930508

IUPAC6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCCSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2
InChIInChI=1S/C18H19N3S/c1-2-22-18-15(11-19)10-16-13-21(9-8-17(16)20-18)12-14-6-4-3-5-7-14/h3-7,10H,2,8-9,12-13H2,1H3
InChIKeyFJHDDJWHMQVNDU-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.62
Rot. Bonds4

About 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile

6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (PubChem CID 930508) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
PubChem CID930508
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
SMILESCCSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2
InChIInChI=1S/C18H19N3S/c1-2-22-18-15(11-19)10-16-13-21(9-8-17(16)20-18)12-14-6-4-3-5-7-14/h3-7,10H,2,8-9,12-13H2,1H3
InChIKeyFJHDDJWHMQVNDU-UHFFFAOYSA-N
XLogP3.62
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The IUPAC name of 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile (CID 930508) is 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is CCSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
The InChIKey is FJHDDJWHMQVNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-22-18-15(11-19)10-16-13-21(9-8-17(16)20-18)12-14-6-4-3-5-7-14/h3-7,10H,2,8-9,12-13H2,1H3.
What are the key properties of 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile?
6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile has a molecular weight of 309.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-ethylsulfanyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 930508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).