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

C37H34FN3OS — CID 4559444

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

2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4559444) has the molecular formula C37H34FN3OS and a molecular weight of 587.76 g/mol. Its IUPAC name is 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4559444
• Molecular Formula: C37H34FN3OS
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.24
• IUPAC Name: 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc4ccccc34)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C37H34FN3OS/c1-22-16-25(21-43-27-14-12-26(38)13-15-27)23(2)29(17-22)34-30(20-39)36(40)41(32-18-37(3,4)19-33(42)35(32)34)31-11-7-9-24-8-5-6-10-28(24)31/h5-17,34H,18-19,21,40H2,1-4H3
• InChIKey: FBSPYGVGPOOEGD-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4559444) is 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(CSc2ccc(F)cc2)c(C)c(C2C(C#N)=C(N)N(c3cccc4ccccc34)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is FBSPYGVGPOOEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN3OS/c1-22-16-25(21-43-27-14-12-26(38)13-15-27)23(2)29(17-22)34-30(20-39)36(40)41(32-18-37(3,4)19-33(42)35(32)34)31-11-7-9-24-8-5-6-10-28(24)31/h5-17,34H,18-19,21,40H2,1-4H3.

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

2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 587.76 g/mol, XLogP of 8.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[(4-fluorophenyl)sulfanylmethyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4559444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).