(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H17FN4O2S — CID 137235996

IUPAC(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C22H17FN4O2S/c1-2-30-22-25-21(28)19-15-5-3-4-6-16(15)24-20(27(19)26-22)18-12-11-17(29-18)13-7-9-14(23)10-8-13/h3-12,20H,2H2,1H3,(H,25,26,28)/t20-/m1/s1
InChIKeyZRURVHYMMALUBV-HXUWFJFHSA-N
MW420.47 g/mol
LogP2.98
Rot. Bonds3

About (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235996) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235996
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1
InChIInChI=1S/C22H17FN4O2S/c1-2-30-22-25-21(28)19-15-5-3-4-6-16(15)24-20(27(19)26-22)18-12-11-17(29-18)13-7-9-14(23)10-8-13/h3-12,20H,2H2,1H3,(H,25,26,28)/t20-/m1/s1
InChIKeyZRURVHYMMALUBV-HXUWFJFHSA-N
XLogP2.98
TPSA70.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235996) is (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(-c3ccc(F)cc3)o2)C(=O)N1.
What is the InChIKey of (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is ZRURVHYMMALUBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-2-30-22-25-21(28)19-15-5-3-4-6-16(15)24-20(27(19)26-22)18-12-11-17(29-18)13-7-9-14(23)10-8-13/h3-12,20H,2H2,1H3,(H,25,26,28)/t20-/m1/s1.
What are the key properties of (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 420.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-ethylsulfanyl-6-[5-(4-fluorophenyl)furan-2-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).