2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H30Cl2FN3OS — CID 4187380

About 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4187380) has the molecular formula C33H30Cl2FN3OS and a molecular weight of 606.59 g/mol. Its IUPAC name is 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4187380
• Molecular Formula: C33H30Cl2FN3OS
• Molecular Weight: 606.59 g/mol
• Exact Mass: 605.15
• IUPAC Name: 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H30Cl2FN3OS/c1-18-9-20(17-41-25-7-5-23(36)6-8-25)19(2)26(10-18)30-27(16-37)32(38)39(24-12-21(34)11-22(35)13-24)28-14-33(3,4)15-29(40)31(28)30/h5-13,30H,14-15,17,38H2,1-4H3
• InChIKey: GKQIDKYDDSVCJZ-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.59
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4187380) is 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cc(Cl)cc(Cl)c3)C3=C2C(=O)CC(C)(C)C3)c1.

What is the InChIKey of 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is GKQIDKYDDSVCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2FN3OS/c1-18-9-20(17-41-25-7-5-23(36)6-8-25)19(2)26(10-18)30-27(16-37)32(38)39(24-12-21(34)11-22(35)13-24)28-14-33(3,4)15-29(40)31(28)30/h5-13,30H,14-15,17,38H2,1-4H3.

What are the key properties of 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 606.59 g/mol, XLogP of 8.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(3,5-dichlorophenyl)-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).