2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H26BrF2N3OS — CID 4114072

About 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4114072) has the molecular formula C31H26BrF2N3OS and a molecular weight of 606.54 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4114072
• Molecular Formula: C31H26BrF2N3OS
• Molecular Weight: 606.54 g/mol
• Exact Mass: 605.09
• IUPAC Name: 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CCC3)cc1CSc1ccc(F)cc1
• InChI: InChI=1S/C31H26BrF2N3OS/c1-17-12-18(2)23(13-19(17)16-39-22-9-7-21(33)8-10-22)29-24(15-35)31(36)37(26-11-6-20(32)14-25(26)34)27-4-3-5-28(38)30(27)29/h6-14,29H,3-5,16,36H2,1-2H3
• InChIKey: VXPISRSLUNJHOR-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 70.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4114072) is 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CCC3)cc1CSc1ccc(F)cc1.

What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is VXPISRSLUNJHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrF2N3OS/c1-17-12-18(2)23(13-19(17)16-39-22-9-7-21(33)8-10-22)29-24(15-35)31(36)37(26-11-6-20(32)14-25(26)34)27-4-3-5-28(38)30(27)29/h6-14,29H,3-5,16,36H2,1-2H3.

What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 606.54 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-bromo-2-fluorophenyl)-4-[5-[(4-fluorophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4114072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).