ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate

C26H24N4O4S — CID 136939255

IUPACethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)N1
InChIInChI=1S/C26H24N4O4S/c1-3-15-35-26-28-24(31)22-18-7-5-6-8-19(18)27-23(30(22)29-26)21-14-13-20(34-21)16-9-11-17(12-10-16)25(32)33-4-2/h5-14,23H,3-4,15H2,1-2H3,(H,28,29,31)
InChIKeyGEEVKKLBRJFPII-UHFFFAOYSA-N
MW488.57 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate

ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate (PubChem CID 136939255) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate
PubChem CID136939255
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Nameethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate
SMILESCCCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)N1
InChIInChI=1S/C26H24N4O4S/c1-3-15-35-26-28-24(31)22-18-7-5-6-8-19(18)27-23(30(22)29-26)21-14-13-20(34-21)16-9-11-17(12-10-16)25(32)33-4-2/h5-14,23H,3-4,15H2,1-2H3,(H,28,29,31)
InChIKeyGEEVKKLBRJFPII-UHFFFAOYSA-N
XLogP3.41
TPSA96.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate (CID 136939255) is ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate is CCCSC1=NN2C(=c3ccccc3=NC2c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)N1.
What is the InChIKey of ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate?
The InChIKey is GEEVKKLBRJFPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-3-15-35-26-28-24(31)22-18-7-5-6-8-19(18)27-23(30(22)29-26)21-14-13-20(34-21)16-9-11-17(12-10-16)25(32)33-4-2/h5-14,23H,3-4,15H2,1-2H3,(H,28,29,31).
What are the key properties of ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate?
ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate has a molecular weight of 488.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1-oxo-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-6-yl)furan-2-yl]benzoate is sourced from PubChem (CID 136939255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).