7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

C23H17ClN4O3S — CID 117057386

IUPAC7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H17ClN4O3S/c1-13(29)27-17-6-4-3-5-16(17)20-21(30)25-23(32-2)26-28(20)22(27)19-12-11-18(31-19)14-7-9-15(24)10-8-14/h3-12,22H,1-2H3
InChIKeyRGRXFDUDBMVFHR-UHFFFAOYSA-N
MW464.93 g/mol
LogP4.05
Rot. Bonds3

About 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate

7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (PubChem CID 117057386) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.

Molecular Properties

Compound Name7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
PubChem CID117057386
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
SMILESCSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2
InChIInChI=1S/C23H17ClN4O3S/c1-13(29)27-17-6-4-3-5-16(17)20-21(30)25-23(32-2)26-28(20)22(27)19-12-11-18(31-19)14-7-9-15(24)10-8-14/h3-12,22H,1-2H3
InChIKeyRGRXFDUDBMVFHR-UHFFFAOYSA-N
XLogP4.05
TPSA86.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057182
(6R)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137189208
7-acetyl-6-(1-methylpyrrol-2-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056481
(6S)-7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 137188581
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
CID 136939436
7-acetyl-6-(1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057675
3-ethylsulfanyl-6-[5-(4-nitrophenyl)furan-2-yl]-7-propanoyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117057184
7-acetyl-3-butylsulfanyl-6-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117056161
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-10-chloro-3-methylsulfanyl-6-naphthalen-1-yl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058013
7-acetyl-6-(1-acetylindol-3-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117058409
7-acetyl-6-(6-bromo-1,3-benzodioxol-5-yl)-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate
CID 117055931

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The IUPAC name of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate (CID 117057386) is 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate.
What is the SMILES notation for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The canonical SMILES for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is CSc1nc([O-])c2[n+](n1)C(c1ccc(-c3ccc(Cl)cc3)o1)N(C(C)=O)c1ccccc1-2.
What is the InChIKey of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
The InChIKey is RGRXFDUDBMVFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c1-13(29)27-17-6-4-3-5-16(17)20-21(30)25-23(32-2)26-28(20)22(27)19-12-11-18(31-19)14-7-9-15(24)10-8-14/h3-12,22H,1-2H3.
What are the key properties of 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate?
7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate has a molecular weight of 464.93 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-[5-(4-chlorophenyl)furan-2-yl]-3-methylsulfanyl-6H-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-olate is sourced from PubChem (CID 117057386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).