(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C25H22N4O2S — CID 137236066

IUPAC(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2c(OCC)ccc3ccccc23)C(=O)N1
InChIInChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24(30)22-18-11-7-8-12-19(18)26-23(29(22)28-25)21-17-10-6-5-9-16(17)13-14-20(21)31-4-2/h3,5-14,23H,1,4,15H2,2H3,(H,27,28,30)/t23-/m0/s1
InChIKeyHSSPQTFFWOBSOO-QHCPKHFHSA-N
MW442.54 g/mol
LogP3.30
Rot. Bonds5

About (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236066) has the molecular formula C25H22N4O2S and a molecular weight of 442.54 g/mol. Its IUPAC name is (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236066
Molecular FormulaC25H22N4O2S
Molecular Weight442.54 g/mol
Exact Mass442.15
IUPAC Name(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@@H]2c2c(OCC)ccc3ccccc23)C(=O)N1
InChIInChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24(30)22-18-11-7-8-12-19(18)26-23(29(22)28-25)21-17-10-6-5-9-16(17)13-14-20(21)31-4-2/h3,5-14,23H,1,4,15H2,2H3,(H,27,28,30)/t23-/m0/s1
InChIKeyHSSPQTFFWOBSOO-QHCPKHFHSA-N
XLogP3.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (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) is (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-6-(2-ethoxynaphthalen-1-yl)-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]2c2c(OCC)ccc3ccccc23)C(=O)N1.
What is the InChIKey of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is HSSPQTFFWOBSOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22N4O2S/c1-3-15-32-25-27-24(30)22-18-11-7-8-12-19(18)26-23(29(22)28-25)21-17-10-6-5-9-16(17)13-14-20(21)31-4-2/h3,5-14,23H,1,4,15H2,2H3,(H,27,28,30)/t23-/m0/s1.
What are the key properties of (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 442.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-ethoxynaphthalen-1-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).