7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H18N2OS — CID 3004976

IUPAC7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-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/h3-7,12,15H,8-9H2,1-2H3,(H,20,22)
InChIKeyVHILVZXCKMZRHS-UHFFFAOYSA-N
MW310.42 g/mol
LogP3.48
Rot. Bonds1

About 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile

7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 3004976) 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-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID3004976
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-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/h3-7,12,15H,8-9H2,1-2H3,(H,20,22)
InChIKeyVHILVZXCKMZRHS-UHFFFAOYSA-N
XLogP3.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(3R,4R)-7,7-dimethyl-2,5-dioxo-4-phenyl-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 910627
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanyl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 14737589
6,6-dimethyl-8-oxo-9-phenyl-4,5,7,9-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 135658351
4-(2,3-dichlorophenyl)-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4215864
8,8-dimethyl-5-phenyl-2,4-bis(sulfanylidene)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinolin-6-one
CID 139215948
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
2,7,7-trimethyl-4-phenyl-1,4,6,8-tetrahydroquinolin-5-one
CID 25194423
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
(7S)-10,10-dimethyl-7-phenyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 40523336
(10R)-7,7-dimethyl-10-phenyl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 1211712
(5S)-8,8-dimethyl-5-phenyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929762
propan-2-yl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1097459

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 3004976) is 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-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-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is VHILVZXCKMZRHS-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/h3-7,12,15H,8-9H2,1-2H3,(H,20,22).
What are the key properties of 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile?
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 310.42 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 3004976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).