(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H25FN4O3S — CID 137236219

IUPAC(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OCC
InChIInChI=1S/C27H25FN4O3S/c1-3-34-22-14-13-17(15-23(22)35-4-2)25-29-21-12-8-6-10-19(21)24-26(33)30-27(31-32(24)25)36-16-18-9-5-7-11-20(18)28/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m0/s1
InChIKeyBCFRNOMJKGHUTE-VWLOTQADSA-N
MW504.59 g/mol
LogP3.70
Rot. Bonds7

About (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236219) has the molecular formula C27H25FN4O3S and a molecular weight of 504.59 g/mol. Its IUPAC name is (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236219
Molecular FormulaC27H25FN4O3S
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OCC
InChIInChI=1S/C27H25FN4O3S/c1-3-34-22-14-13-17(15-23(22)35-4-2)25-29-21-12-8-6-10-19(21)24-26(33)30-27(31-32(24)25)36-16-18-9-5-7-11-20(18)28/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m0/s1
InChIKeyBCFRNOMJKGHUTE-VWLOTQADSA-N
XLogP3.70
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236219) is (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)NC(SCc4ccccc4F)=NN32)cc1OCC.
What is the InChIKey of (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BCFRNOMJKGHUTE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN4O3S/c1-3-34-22-14-13-17(15-23(22)35-4-2)25-29-21-12-8-6-10-19(21)24-26(33)30-27(31-32(24)25)36-16-18-9-5-7-11-20(18)28/h5-15,25H,3-4,16H2,1-2H3,(H,30,31,33)/t25-/m0/s1.
What are the key properties of (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 504.59 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).