2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

C22H22N4O5S — CID 136939475

IUPAC2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2OCC(=O)O)C(=O)N1
InChIInChI=1S/C22H22N4O5S/c1-3-11-32-22-24-21(29)18-13-7-4-5-9-15(13)23-20(26(18)25-22)14-8-6-10-16(30-2)19(14)31-12-17(27)28/h4-10,20H,3,11-12H2,1-2H3,(H,27,28)(H,24,25,29)
InChIKeyKBFYPRWHJQPFGQ-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.44
Rot. Bonds7

About 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid

2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (PubChem CID 136939475) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
PubChem CID136939475
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2OCC(=O)O)C(=O)N1
InChIInChI=1S/C22H22N4O5S/c1-3-11-32-22-24-21(29)18-13-7-4-5-9-15(13)23-20(26(18)25-22)14-8-6-10-16(30-2)19(14)31-12-17(27)28/h4-10,20H,3,11-12H2,1-2H3,(H,27,28)(H,24,25,29)
InChIKeyKBFYPRWHJQPFGQ-UHFFFAOYSA-N
XLogP1.44
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid (CID 136939475) is 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is CCCSC1=NN2C(=c3ccccc3=NC2c2cccc(OC)c2OCC(=O)O)C(=O)N1.
What is the InChIKey of 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
The InChIKey is KBFYPRWHJQPFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-11-32-22-24-21(29)18-13-7-4-5-9-15(13)23-20(26(18)25-22)14-8-6-10-16(30-2)19(14)31-12-17(27)28/h4-10,20H,3,11-12H2,1-2H3,(H,27,28)(H,24,25,29).
What are the key properties of 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid?
2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid has a molecular weight of 454.51 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)phenoxy]acetic acid is sourced from PubChem (CID 136939475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).