7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

C23H18FN4O3S+ — CID 136939224

IUPAC7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C23H17FN4O3S/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/p+1
InChIKeyCKDWQHUWFLPWDY-UHFFFAOYSA-O
MW449.49 g/mol
LogP3.76
Rot. Bonds3

About 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one

7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939224) has the molecular formula C23H18FN4O3S+ and a molecular weight of 449.49 g/mol. Its IUPAC name is 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.

Molecular Properties

Compound Name7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939224
Molecular FormulaC23H18FN4O3S+
Molecular Weight449.49 g/mol
Exact Mass449.11
IUPAC Name7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C23H17FN4O3S/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/p+1
InChIKeyCKDWQHUWFLPWDY-UHFFFAOYSA-O
XLogP3.76
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The IUPAC name of 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939224) is 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one.
What is the SMILES notation for 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The canonical SMILES for 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is CKDWQHUWFLPWDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H17FN4O3S/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/p+1.
What are the key properties of 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 449.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).