2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

C22H19F3N4O5S — CID 135518750

About 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid

2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (PubChem CID 135518750) has the molecular formula C22H19F3N4O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
• PubChem CID: 135518750
• Molecular Formula: C22H19F3N4O5S
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.10
• IUPAC Name: 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)NCC(=O)O)c(C(F)(F)F)c1
• InChI: InChI=1S/C22H19F3N4O5S/c1-3-8-29(12-14-4-6-18-16(9-14)21(32)28-13(2)27-18)15-5-7-19(17(10-15)22(23,24)25)35(33,34)26-11-20(30)31/h1,4-7,9-10,26H,8,11-12H2,2H3,(H,30,31)(H,27,28,32)
• InChIKey: XYRIJVIAAPBLHF-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 132.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?

The IUPAC name of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid (CID 135518750) is 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?

The canonical SMILES for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)NCC(=O)O)c(C(F)(F)F)c1.

What is the InChIKey of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?

The InChIKey is XYRIJVIAAPBLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5S/c1-3-8-29(12-14-4-6-18-16(9-14)21(32)28-13(2)27-18)15-5-7-19(17(10-15)22(23,24)25)35(33,34)26-11-20(30)31/h1,4-7,9-10,26H,8,11-12H2,2H3,(H,30,31)(H,27,28,32).

What are the key properties of 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid?

2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 508.48 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 135518750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).