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

C27H23FN4O5S — CID 136939347

IUPAC2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)ccc1OCC(=O)O
InChIInChI=1S/C27H23FN4O5S/c1-2-36-22-13-16(11-12-21(22)37-14-23(33)34)25-29-20-10-6-4-8-18(20)24-26(35)30-27(31-32(24)25)38-15-17-7-3-5-9-19(17)28/h3-13,25H,2,14-15H2,1H3,(H,33,34)(H,30,31,35)
InChIKeyITSAYMAIPLAVSV-UHFFFAOYSA-N
MW534.57 g/mol
LogP2.76
Rot. Bonds8

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

2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid (PubChem CID 136939347) has the molecular formula C27H23FN4O5S and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
PubChem CID136939347
Molecular FormulaC27H23FN4O5S
Molecular Weight534.57 g/mol
Exact Mass534.14
IUPAC Name2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid
SMILESCCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)ccc1OCC(=O)O
InChIInChI=1S/C27H23FN4O5S/c1-2-36-22-13-16(11-12-21(22)37-14-23(33)34)25-29-20-10-6-4-8-18(20)24-26(35)30-27(31-32(24)25)38-15-17-7-3-5-9-19(17)28/h3-13,25H,2,14-15H2,1H3,(H,33,34)(H,30,31,35)
InChIKeyITSAYMAIPLAVSV-UHFFFAOYSA-N
XLogP2.76
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid (CID 136939347) is 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid is CCOc1cc(C2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
The InChIKey is ITSAYMAIPLAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5S/c1-2-36-22-13-16(11-12-21(22)37-14-23(33)34)25-29-20-10-6-4-8-18(20)24-26(35)30-27(31-32(24)25)38-15-17-7-3-5-9-19(17)28/h3-13,25H,2,14-15H2,1H3,(H,33,34)(H,30,31,35).
What are the key properties of 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid?
2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid has a molecular weight of 534.57 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[3-[(2-fluorophenyl)methylsulfanyl]-1-oxo-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl]phenoxy]acetic acid is sourced from PubChem (CID 136939347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).