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

C20H18N4O2S2 — CID 117057408

IUPAC7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O2S2/c1-4-11-27-20-21-18(26)17-14-7-5-6-8-15(14)23(13(3)25)19(24(17)22-20)16-10-9-12(2)28-16/h4-10,19H,1,11H2,2-3H3
InChIKeyDJWWWFFAKBREMJ-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.07
Rot. Bonds4

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

7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057408) has the molecular formula C20H18N4O2S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057408
Molecular FormulaC20H18N4O2S2
Molecular Weight410.52 g/mol
Exact Mass410.09
IUPAC Name7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESC=CCSc1nc([O-])c2[n+](n1)C(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C20H18N4O2S2/c1-4-11-27-20-21-18(26)17-14-7-5-6-8-15(14)23(13(3)25)19(24(17)22-20)16-10-9-12(2)28-16/h4-10,19H,1,11H2,2-3H3
InChIKeyDJWWWFFAKBREMJ-UHFFFAOYSA-N
XLogP3.07
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058191
7-acetyl-3-prop-2-enylsulfanyl-6-(2,3,4-trimethoxyphenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057155
7-acetyl-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057176
(6R)-6-(5-methylthiophen-2-yl)-7-propanoyl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187903
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
(6S)-7-acetyl-3-prop-2-enylsulfanyl-6-thiophen-2-yl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189137
7-acetyl-3-butylsulfanyl-6-thiophen-3-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056064
7-acetyl-6-(4-acetyloxyphenyl)-3-ethylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057962
(6S)-7-acetyl-6-(5-methylthiophen-2-yl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137187892
7-acetyl-3-hexylsulfanyl-6-(5-methylfuran-2-yl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056744
7-acetyl-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939904
7-acetyl-3-butylsulfanyl-6-(3-chlorophenyl)-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057794

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057408) is 7-acetyl-6-(5-methylthiophen-2-yl)-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-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-(5-methylthiophen-2-yl)-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(c1ccc(C)s1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is DJWWWFFAKBREMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S2/c1-4-11-27-20-21-18(26)17-14-7-5-6-8-15(14)23(13(3)25)19(24(17)22-20)16-10-9-12(2)28-16/h4-10,19H,1,11H2,2-3H3.
What are the key properties of 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 410.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-(5-methylthiophen-2-yl)-3-prop-2-enylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).