3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

C22H14F6N4O2S — CID 3577550

About 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile

3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (PubChem CID 3577550) has the molecular formula C22H14F6N4O2S and a molecular weight of 512.44 g/mol. Its IUPAC name is 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.

Molecular Properties

• Compound Name: 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
• PubChem CID: 3577550
• Molecular Formula: C22H14F6N4O2S
• Molecular Weight: 512.44 g/mol
• Exact Mass: 512.07
• IUPAC Name: 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile
• SMILES: CC(N)=C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F
• InChI: InChI=1S/C22H14F6N4O2S/c1-11(30)14(9-29)18(33)10-35-20-31-16-5-3-2-4-13(16)19(34)32(20)17-8-12(21(23,24)25)6-7-15(17)22(26,27)28/h2-8H,10,30H2,1H3
• InChIKey: FFRNGOVNOUXNLH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 101.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?

The IUPAC name of 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile (CID 3577550) is 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile.

What is the SMILES notation for 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?

The canonical SMILES for 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1cc(C(F)(F)F)ccc1C(F)(F)F.

What is the InChIKey of 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?

The InChIKey is FFRNGOVNOUXNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O2S/c1-11(30)14(9-29)18(33)10-35-20-31-16-5-3-2-4-13(16)19(34)32(20)17-8-12(21(23,24)25)6-7-15(17)22(26,27)28/h2-8H,10,30H2,1H3.

What are the key properties of 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile?

3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile has a molecular weight of 512.44 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-[2-[3-[2,5-bis(trifluoromethyl)phenyl]-4-oxoquinazolin-2-yl]sulfanylacetyl]but-2-enenitrile is sourced from PubChem (CID 3577550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).