(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H22N4O2S — CID 137237158

IUPAC(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OCC)c(C)c2)C(=O)N1
InChIInChI=1S/C22H22N4O2S/c1-4-12-29-22-24-21(27)19-16-8-6-7-9-17(16)23-20(26(19)25-22)15-10-11-18(28-5-2)14(3)13-15/h4,6-11,13,20H,1,5,12H2,2-3H3,(H,24,25,27)/t20-/m1/s1
InChIKeyNVYWNTAYNKTKTF-HXUWFJFHSA-N
MW406.51 g/mol
LogP2.46
Rot. Bonds5

About (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237158) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237158
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OCC)c(C)c2)C(=O)N1
InChIInChI=1S/C22H22N4O2S/c1-4-12-29-22-24-21(27)19-16-8-6-7-9-17(16)23-20(26(19)25-22)15-10-11-18(28-5-2)14(3)13-15/h4,6-11,13,20H,1,5,12H2,2-3H3,(H,24,25,27)/t20-/m1/s1
InChIKeyNVYWNTAYNKTKTF-HXUWFJFHSA-N
XLogP2.46
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-(4-ethoxy-3-methylphenyl)-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235924
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237217
(6R)-3-benzylsulfanyl-6-(4-ethoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237232
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236066
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940337
(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236946
6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940185
6-(3-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940259
(6S)-6-(4-ethoxy-3-methoxyphenyl)-3-propylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237641
(6S)-3-benzylsulfanyl-6-(4-methoxy-3-methylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237462
6-(3-chloro-4-hydroxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939296
(6R)-6-(4-ethoxy-3-methoxyphenyl)-3-[(4-methylphenyl)methylsulfanyl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236853

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237158) is (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2ccc(OCC)c(C)c2)C(=O)N1.
What is the InChIKey of (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is NVYWNTAYNKTKTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-12-29-22-24-21(27)19-16-8-6-7-9-17(16)23-20(26(19)25-22)15-10-11-18(28-5-2)14(3)13-15/h4,6-11,13,20H,1,5,12H2,2-3H3,(H,24,25,27)/t20-/m1/s1.
What are the key properties of (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 406.51 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-ethoxy-3-methylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).