2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H15N3S — CID 648350

IUPAC2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1cccnc1)CCCC2
InChIInChI=1S/C16H15N3S/c17-9-14-8-13-5-1-2-6-15(13)19-16(14)20-11-12-4-3-7-18-10-12/h3-4,7-8,10H,1-2,5-6,11H2
InChIKeyWPZUEFBSMNFDLV-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.52
Rot. Bonds3

About 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 648350) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID648350
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCc1cccnc1)CCCC2
InChIInChI=1S/C16H15N3S/c17-9-14-8-13-5-1-2-6-15(13)19-16(14)20-11-12-4-3-7-18-10-12/h3-4,7-8,10H,1-2,5-6,11H2
InChIKeyWPZUEFBSMNFDLV-UHFFFAOYSA-N
XLogP3.52
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 648350) is 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCc1cccnc1)CCCC2.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WPZUEFBSMNFDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-9-14-8-13-5-1-2-6-15(13)19-16(14)20-11-12-4-3-7-18-10-12/h3-4,7-8,10H,1-2,5-6,11H2.
What are the key properties of 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 281.38 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 648350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).