2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

C23H22ClN5OS2 — CID 23885950

About 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23885950) has the molecular formula C23H22ClN5OS2 and a molecular weight of 484.05 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23885950
• Molecular Formula: C23H22ClN5OS2
• Molecular Weight: 484.05 g/mol
• Exact Mass: 483.10
• IUPAC Name: 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: C=CCSc1nnc(N2C(N)=C(C#N)C(c3cccc(Cl)c3)C3=C2CC(C)(C)CC3=O)s1
• InChI: InChI=1S/C23H22ClN5OS2/c1-4-8-31-22-28-27-21(32-22)29-16-10-23(2,3)11-17(30)19(16)18(15(12-25)20(29)26)13-6-5-7-14(24)9-13/h4-7,9,18H,1,8,10-11,26H2,2-3H3
• InChIKey: SXENOBLOPLEIBG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 95.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.05
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23885950) is 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is C=CCSc1nnc(N2C(N)=C(C#N)C(c3cccc(Cl)c3)C3=C2CC(C)(C)CC3=O)s1.

What is the InChIKey of 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is SXENOBLOPLEIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS2/c1-4-8-31-22-28-27-21(32-22)29-16-10-23(2,3)11-17(30)19(16)18(15(12-25)20(29)26)13-6-5-7-14(24)9-13/h4-7,9,18H,1,8,10-11,26H2,2-3H3.

What are the key properties of 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 484.05 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23885950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).