2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H19N3OS — CID 2257715

IUPAC2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccnc1)CCCC2
InChIInChI=1S/C23H19N3OS/c24-13-19-22(17-9-6-12-25-14-17)18-10-4-5-11-20(18)26-23(19)28-15-21(27)16-7-2-1-3-8-16/h1-3,6-9,12,14H,4-5,10-11,15H2
InChIKeyTUZDVSCDMBVRJM-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.87
Rot. Bonds5

About 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2257715) has the molecular formula C23H19N3OS and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2257715
Molecular FormulaC23H19N3OS
Molecular Weight385.49 g/mol
Exact Mass385.12
IUPAC Name2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccnc1)CCCC2
InChIInChI=1S/C23H19N3OS/c24-13-19-22(17-9-6-12-25-14-17)18-10-4-5-11-20(18)26-23(19)28-15-21(27)16-7-2-1-3-8-16/h1-3,6-9,12,14H,4-5,10-11,15H2
InChIKeyTUZDVSCDMBVRJM-UHFFFAOYSA-N
XLogP4.87
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 2257715) is 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccnc1)CCCC2.
What is the InChIKey of 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is TUZDVSCDMBVRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3OS/c24-13-19-22(17-9-6-12-25-14-17)18-10-4-5-11-20(18)26-23(19)28-15-21(27)16-7-2-1-3-8-16/h1-3,6-9,12,14H,4-5,10-11,15H2.
What are the key properties of 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 385.49 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacylsulfanyl-4-pyridin-3-yl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2257715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).