2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H18ClFN2S — CID 5160947

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2c(F)cccc2Cl)nc2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C23H18ClFN2S/c24-19-10-6-11-20(25)18(19)14-28-23-17(13-26)22(15-7-2-1-3-8-15)16-9-4-5-12-21(16)27-23/h1-3,6-8,10-11H,4-5,9,12,14H2
InChIKeyWOPBXZQXELXZNY-UHFFFAOYSA-N
MW408.93 g/mol
LogP6.58
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5160947) has the molecular formula C23H18ClFN2S and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5160947
Molecular FormulaC23H18ClFN2S
Molecular Weight408.93 g/mol
Exact Mass408.09
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCc2c(F)cccc2Cl)nc2c(c1-c1ccccc1)CCCC2
InChIInChI=1S/C23H18ClFN2S/c24-19-10-6-11-20(25)18(19)14-28-23-17(13-26)22(15-7-2-1-3-8-15)16-9-4-5-12-21(16)27-23/h1-3,6-8,10-11H,4-5,9,12,14H2
InChIKeyWOPBXZQXELXZNY-UHFFFAOYSA-N
XLogP6.58
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 5160947) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCc2c(F)cccc2Cl)nc2c(c1-c1ccccc1)CCCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WOPBXZQXELXZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2S/c24-19-10-6-11-20(25)18(19)14-28-23-17(13-26)22(15-7-2-1-3-8-15)16-9-4-5-12-21(16)27-23/h1-3,6-8,10-11H,4-5,9,12,14H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 408.93 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5160947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).