(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C21H19N5O4S — CID 137236946

IUPAC(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1
InChIInChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27)/t19-/m1/s1
InChIKeyGWSRXRZEBFVURI-LJQANCHMSA-N
MW437.48 g/mol
LogP2.06
Rot. Bonds6

About (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236946) has the molecular formula C21H19N5O4S and a molecular weight of 437.48 g/mol. Its IUPAC name is (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236946
Molecular FormulaC21H19N5O4S
Molecular Weight437.48 g/mol
Exact Mass437.12
IUPAC Name(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2C(=c3ccccc3=N[C@H]2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1
InChIInChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27)/t19-/m1/s1
InChIKeyGWSRXRZEBFVURI-LJQANCHMSA-N
XLogP2.06
TPSA109.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(2-ethoxy-5-nitrophenyl)-3-methylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939106
6-(3-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940252
(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
(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
(6S)-6-(5-chloro-2-methoxyphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236535
(6R)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237410
3-butylsulfanyl-6-(2-ethoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940870
(6R)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235654
3-prop-2-enylsulfanyl-6-(2-propoxynaphthalen-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939294
6-(4-methylsulfanylphenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940337
(6S)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237383

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (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) is (6R)-6-(2-ethoxy-5-nitrophenyl)-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-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R)-6-(2-ethoxy-5-nitrophenyl)-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]2c2cc([N+](=O)[O-])ccc2OCC)C(=O)N1.
What is the InChIKey of (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is GWSRXRZEBFVURI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19N5O4S/c1-3-11-31-21-23-20(27)18-14-7-5-6-8-16(14)22-19(25(18)24-21)15-12-13(26(28)29)9-10-17(15)30-4-2/h3,5-10,12,19H,1,4,11H2,2H3,(H,23,24,27)/t19-/m1/s1.
What are the key properties of (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(2-ethoxy-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).