7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C25H23BrN4O5S — CID 117056974

IUPAC7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23(33)21-17-9-7-8-10-19(17)29(14(3)31)24(30(21)28-25)18-12-16(26)13-20(34-6-2)22(18)35-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3
InChIKeySHUIPMAMPYKLID-UHFFFAOYSA-N
MW571.45 g/mol
LogP3.78
Rot. Bonds7

About 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117056974) has the molecular formula C25H23BrN4O5S and a molecular weight of 571.45 g/mol. Its IUPAC name is 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117056974
Molecular FormulaC25H23BrN4O5S
Molecular Weight571.45 g/mol
Exact Mass570.06
IUPAC Name7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23(33)21-17-9-7-8-10-19(17)29(14(3)31)24(30(21)28-25)18-12-16(26)13-20(34-6-2)22(18)35-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3
InChIKeySHUIPMAMPYKLID-UHFFFAOYSA-N
XLogP3.78
TPSA108.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117056974) is 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is C=CCSc1nc([O-])c2[n+](n1)C(c1cc(Br)cc(OCC)c1OC(C)=O)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is SHUIPMAMPYKLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4O5S/c1-5-11-36-25-27-23(33)21-17-9-7-8-10-19(17)29(14(3)31)24(30(21)28-25)18-12-16(26)13-20(34-6-2)22(18)35-15(4)32/h5,7-10,12-13,24H,1,6,11H2,2-4H3.
What are the key properties of 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 571.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(2-acetyloxy-5-bromo-3-ethoxyphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117056974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).