7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C18H18N2OS — CID 14737589

IUPAC7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(S)=C(C#N)C2c1ccccc1
InChIInChI=1S/C18H18N2OS/c1-18(2)8-13-16(14(21)9-18)15(11-6-4-3-5-7-11)12(10-19)17(22)20-13/h3-7,15,20,22H,8-9H2,1-2H3
InChIKeyCQGHTEDFNUQQCO-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.68
Rot. Bonds1

About 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 14737589) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID14737589
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CC(=O)C2=C(C1)NC(S)=C(C#N)C2c1ccccc1
InChIInChI=1S/C18H18N2OS/c1-18(2)8-13-16(14(21)9-18)15(11-6-4-3-5-7-11)12(10-19)17(22)20-13/h3-7,15,20,22H,8-9H2,1-2H3
InChIKeyCQGHTEDFNUQQCO-UHFFFAOYSA-N
XLogP3.68
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3004976
(4R)-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-2-phenacylsulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51448236
(3R,4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 910627
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
(4R)-2-amino-7,7-dimethyl-5-oxo-4-(4-phenylphenyl)-6,8-dihydro-4H-chromene-3-carbonitrile
CID 2180497
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
4-(6-chloro-3-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51058044

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 14737589) is 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)NC(S)=C(C#N)C2c1ccccc1.
What is the InChIKey of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CQGHTEDFNUQQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-18(2)8-13-16(14(21)9-18)15(11-6-4-3-5-7-11)12(10-19)17(22)20-13/h3-7,15,20,22H,8-9H2,1-2H3.
What are the key properties of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 310.42 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 14737589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).