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

C23H19FN2O2S — CID 1356241

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(F)cc3)nc3c2CCCC3)o1
InChIInChI=1S/C23H19FN2O2S/c1-14-6-11-21(28-14)22-17-4-2-3-5-19(17)26-23(18(22)12-25)29-13-20(27)15-7-9-16(24)10-8-15/h6-11H,2-5,13H2,1H3
InChIKeySFGJEKHSPKWBRF-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.51
Rot. Bonds5

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

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1356241) has the molecular formula C23H19FN2O2S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1356241
Molecular FormulaC23H19FN2O2S
Molecular Weight406.48 g/mol
Exact Mass406.12
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(F)cc3)nc3c2CCCC3)o1
InChIInChI=1S/C23H19FN2O2S/c1-14-6-11-21(28-14)22-17-4-2-3-5-19(17)26-23(18(22)12-25)29-13-20(27)15-7-9-16(24)10-8-15/h6-11H,2-5,13H2,1H3
InChIKeySFGJEKHSPKWBRF-UHFFFAOYSA-N
XLogP5.51
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1356241) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(F)cc3)nc3c2CCCC3)o1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is SFGJEKHSPKWBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O2S/c1-14-6-11-21(28-14)22-17-4-2-3-5-19(17)26-23(18(22)12-25)29-13-20(27)15-7-9-16(24)10-8-15/h6-11H,2-5,13H2,1H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 406.48 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(5-methylfuran-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1356241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).