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

C25H20FN4O3S+ — CID 136939443

IUPAC7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C25H19FN4O3S/c1-3-14-34-25-27-23(32)22-18-6-4-5-7-19(18)29(15(2)31)24(30(22)28-25)21-13-12-20(33-21)16-8-10-17(26)11-9-16/h3-13,24H,1,14H2,2H3/p+1
InChIKeyNVULCKPSTJLTHT-UHFFFAOYSA-O
MW475.53 g/mol
LogP4.32
Rot. Bonds5

About 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (PubChem CID 136939443) has the molecular formula C25H20FN4O3S+ and a molecular weight of 475.53 g/mol. Its IUPAC name is 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
PubChem CID136939443
Molecular FormulaC25H20FN4O3S+
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one
SMILESC=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C25H19FN4O3S/c1-3-14-34-25-27-23(32)22-18-6-4-5-7-19(18)29(15(2)31)24(30(22)28-25)21-13-12-20(33-21)16-8-10-17(26)11-9-16/h3-13,24H,1,14H2,2H3/p+1
InChIKeyNVULCKPSTJLTHT-UHFFFAOYSA-O
XLogP4.32
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one (CID 136939443) is 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is C=CCSc1n[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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one?
The InChIKey is NVULCKPSTJLTHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19FN4O3S/c1-3-14-34-25-27-23(32)22-18-6-4-5-7-19(18)29(15(2)31)24(30(22)28-25)21-13-12-20(33-21)16-8-10-17(26)11-9-16/h3-13,24H,1,14H2,2H3/p+1.
What are the key properties of 7-acetyl-6-[5-(4-fluorophenyl)furan-2-yl]-3-prop-2-enylsulfanyl-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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one has a molecular weight of 475.53 g/mol, XLogP of 4.32, 5 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-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-5-ium-1-one is sourced from PubChem (CID 136939443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).