2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C33H33ClN4OS — CID 3301482

About 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3301482) has the molecular formula C33H33ClN4OS and a molecular weight of 569.17 g/mol. Its IUPAC name is 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 3301482
• Molecular Formula: C33H33ClN4OS
• Molecular Weight: 569.17 g/mol
• Exact Mass: 568.21
• IUPAC Name: 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C33H33ClN4OS/c1-20-13-23(19-40-18-22-9-6-5-7-10-22)21(2)24(14-20)29-25(17-35)32(36)38(26-11-8-12-37-31(26)34)27-15-33(3,4)16-28(39)30(27)29/h5-14,29H,15-16,18-19,36H2,1-4H3
• InChIKey: JINHKQQYTGQAPQ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 83.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.17
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3301482) is 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSCc2ccccc2)c(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is JINHKQQYTGQAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN4OS/c1-20-13-23(19-40-18-22-9-6-5-7-10-22)21(2)24(14-20)29-25(17-35)32(36)38(26-11-8-12-37-31(26)34)27-15-33(3,4)16-28(39)30(27)29/h5-14,29H,15-16,18-19,36H2,1-4H3.

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

2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 569.17 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-(benzylsulfanylmethyl)-2,5-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3301482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).