(3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H23BrN2OS — CID 1069631

About (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile

(3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 1069631) has the molecular formula C22H23BrN2OS and a molecular weight of 443.41 g/mol. Its IUPAC name is (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 1069631
• Molecular Formula: C22H23BrN2OS
• Molecular Weight: 443.41 g/mol
• Exact Mass: 442.07
• IUPAC Name: (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: C=CC[C@@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C22H23BrN2OS/c1-5-10-22(13-24)19(14-6-8-15(23)9-7-14)18-16(25-20(22)27-4)11-21(2,3)12-17(18)26/h5-9,19H,1,10-12H2,2-4H3/t19-,22+/m1/s1
• InChIKey: ASKWCVANZBJACO-KNQAVFIVSA-N
• XLogP: 6.04
• TPSA: 53.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.41
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (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) is (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile is C=CC[C@@]1(C#N)C(SC)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1.

What is the InChIKey of (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is ASKWCVANZBJACO-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H23BrN2OS/c1-5-10-22(13-24)19(14-6-8-15(23)9-7-14)18-16(25-20(22)27-4)11-21(2,3)12-17(18)26/h5-9,19H,1,10-12H2,2-4H3/t19-,22+/m1/s1.

What are the key properties of (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

(3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 443.41 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-(4-bromophenyl)-7,7-dimethyl-2-methylsulfanyl-5-oxo-3-prop-2-enyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 1069631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).