2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid

C26H21FN4O5S — CID 136939618

IUPAC2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCC(=O)O
InChIInChI=1S/C26H21FN4O5S/c1-35-20-12-6-9-17(23(20)36-13-21(32)33)24-28-19-11-5-3-8-16(19)22-25(34)29-26(30-31(22)24)37-14-15-7-2-4-10-18(15)27/h2-12,24H,13-14H2,1H3,(H,32,33)(H,29,30,34)
InChIKeyVZYZVJNRIXLPBI-UHFFFAOYSA-N
MW520.54 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid

2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid (PubChem CID 136939618) has the molecular formula C26H21FN4O5S and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid
PubChem CID136939618
Molecular FormulaC26H21FN4O5S
Molecular Weight520.54 g/mol
Exact Mass520.12
IUPAC Name2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid
SMILESCOc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCC(=O)O
InChIInChI=1S/C26H21FN4O5S/c1-35-20-12-6-9-17(23(20)36-13-21(32)33)24-28-19-11-5-3-8-16(19)22-25(34)29-26(30-31(22)24)37-14-15-7-2-4-10-18(15)27/h2-12,24H,13-14H2,1H3,(H,32,33)(H,29,30,34)
InChIKeyVZYZVJNRIXLPBI-UHFFFAOYSA-N
XLogP2.37
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid (CID 136939618) is 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid is COc1cccc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)c1OCC(=O)O.
What is the InChIKey of 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid?
The InChIKey is VZYZVJNRIXLPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O5S/c1-35-20-12-6-9-17(23(20)36-13-21(32)33)24-28-19-11-5-3-8-16(19)22-25(34)29-26(30-31(22)24)37-14-15-7-2-4-10-18(15)27/h2-12,24H,13-14H2,1H3,(H,32,33)(H,29,30,34).
What are the key properties of 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid?
2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid has a molecular weight of 520.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 136939618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).