2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C24H18ClFN2OS — CID 4304195

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(F)cc1)CCCC2
InChIInChI=1S/C24H18ClFN2OS/c25-17-9-5-15(6-10-17)22(29)14-30-24-20(13-27)23(16-7-11-18(26)12-8-16)19-3-1-2-4-21(19)28-24/h5-12H,1-4,14H2
InChIKeyJQLDIHIIGNBHBX-UHFFFAOYSA-N
MW436.94 g/mol
LogP6.27
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4304195) has the molecular formula C24H18ClFN2OS and a molecular weight of 436.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4304195
Molecular FormulaC24H18ClFN2OS
Molecular Weight436.94 g/mol
Exact Mass436.08
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(F)cc1)CCCC2
InChIInChI=1S/C24H18ClFN2OS/c25-17-9-5-15(6-10-17)22(29)14-30-24-20(13-27)23(16-7-11-18(26)12-8-16)19-3-1-2-4-21(19)28-24/h5-12H,1-4,14H2
InChIKeyJQLDIHIIGNBHBX-UHFFFAOYSA-N
XLogP6.27
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4304195) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(SCC(=O)c2ccc(Cl)cc2)nc2c(c1-c1ccc(F)cc1)CCCC2.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JQLDIHIIGNBHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2OS/c25-17-9-5-15(6-10-17)22(29)14-30-24-20(13-27)23(16-7-11-18(26)12-8-16)19-3-1-2-4-21(19)28-24/h5-12H,1-4,14H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 436.94 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4304195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).