(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C16H20N2OS — CID 6991392

IUPAC(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC[C@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@H]1C
InChIInChI=1S/C16H20N2OS/c1-5-6-16(9-17)10(2)13-11(18-14(16)20)7-15(3,4)8-12(13)19/h5,10H,1,6-8H2,2-4H3,(H,18,20)/t10-,16-/m1/s1
InChIKeyVCULIYKURVBLCT-QLJPJBMISA-N
MW288.42 g/mol
LogP3.28
Rot. Bonds2

About (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 6991392) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID6991392
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESC=CC[C@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@H]1C
InChIInChI=1S/C16H20N2OS/c1-5-6-16(9-17)10(2)13-11(18-14(16)20)7-15(3,4)8-12(13)19/h5,10H,1,6-8H2,2-4H3,(H,18,20)/t10-,16-/m1/s1
InChIKeyVCULIYKURVBLCT-QLJPJBMISA-N
XLogP3.28
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-7,7-dimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2838908
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
(3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1069631
(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896080
7,7-dimethyl-5-oxo-4-phenyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3004976
prop-2-enyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399220
prop-2-enyl (4S)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51399221
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
4-cyclopentyl-7,7-dimethyl-2,5-dioxo-3,4,6,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 58119712
3-amino-4,7,7-trimethyl-5-oxo-4,6,8,9-tetrahydrothieno[2,3-b]quinoline-2-carbonitrile
CID 2841037
3,3,6,6-tetramethyl-9-(4-methylphenyl)-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 985441
(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
CID 135004904

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 6991392) is (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile is C=CC[C@]1(C#N)C(=S)NC2=C(C(=O)CC(C)(C)C2)[C@H]1C.
What is the InChIKey of (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VCULIYKURVBLCT-QLJPJBMISA-N. The full InChI is InChI=1S/C16H20N2OS/c1-5-6-16(9-17)10(2)13-11(18-14(16)20)7-15(3,4)8-12(13)19/h5,10H,1,6-8H2,2-4H3,(H,18,20)/t10-,16-/m1/s1.
What are the key properties of (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 288.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4,7,7-trimethyl-5-oxo-3-prop-2-enyl-2-sulfanylidene-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 6991392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).