4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile

C22H22N2O2S — CID 2056173

IUPAC4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)c2ccccc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22N2O2S/c1-4-15-16(12-23)21(27-13-19(26)14-8-6-5-7-9-14)24-17-10-22(2,3)11-18(25)20(15)17/h5-9H,4,10-11,13H2,1-3H3
InChIKeyISEVPFXKNORCKH-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.65
Rot. Bonds5

About 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile

4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 2056173) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
PubChem CID2056173
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile
SMILESCCc1c(C#N)c(SCC(=O)c2ccccc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C22H22N2O2S/c1-4-15-16(12-23)21(27-13-19(26)14-8-6-5-7-9-14)24-17-10-22(2,3)11-18(25)20(15)17/h5-9H,4,10-11,13H2,1-3H3
InChIKeyISEVPFXKNORCKH-UHFFFAOYSA-N
XLogP4.65
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The IUPAC name of 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile (CID 2056173) is 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The canonical SMILES for 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile is CCc1c(C#N)c(SCC(=O)c2ccccc2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
The InChIKey is ISEVPFXKNORCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-4-15-16(12-23)21(27-13-19(26)14-8-6-5-7-9-14)24-17-10-22(2,3)11-18(25)20(15)17/h5-9H,4,10-11,13H2,1-3H3.
What are the key properties of 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile?
4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 378.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 2056173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).