6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one

C22H20FN5O2S — CID 146195763

About 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one

6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 146195763) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 146195763
• Molecular Formula: C22H20FN5O2S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.13
• IUPAC Name: 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one
• SMILES: NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3ccc4c(c3)CCC(=O)N4)s2)c1=O
• InChI: InChI=1S/C22H20FN5O2S/c23-10-16(11-24)12-28-22(30)27(14-25-28)13-19-6-5-18(31-19)4-1-15-2-7-20-17(9-15)3-8-21(29)26-20/h2,5-7,9-10,14H,3,8,11-13,24H2,(H,26,29)/b16-10+
• InChIKey: NOEUZRJJSAQLJW-MHWRWJLKSA-N
• XLogP: 2.25
• TPSA: 94.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one (CID 146195763) is 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one is NC/C(=C\F)Cn1ncn(Cc2ccc(C#Cc3ccc4c(c3)CCC(=O)N4)s2)c1=O.

What is the InChIKey of 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is NOEUZRJJSAQLJW-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c23-10-16(11-24)12-28-22(30)27(14-25-28)13-19-6-5-18(31-19)4-1-15-2-7-20-17(9-15)3-8-21(29)26-20/h2,5-7,9-10,14H,3,8,11-13,24H2,(H,26,29)/b16-10+.

What are the key properties of 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one?

6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 437.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]methyl]thiophen-2-yl]ethynyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 146195763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).