(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H28N4O2S — CID 137237934

IUPAC(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCOc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C(=O)NC(SCC)=NN12
InChIInChI=1S/C23H28N4O2S/c1-3-5-10-15-29-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(28)25-23(30-4-2)26-27(20)21/h6-9,11-14,20-21,24H,3-5,10,15H2,1-2H3,(H,25,26,28)/t20-,21-/m1/s1
InChIKeyBIEAVDSPIWNWNJ-NHCUHLMSSA-N
MW424.57 g/mol
LogP4.88
Rot. Bonds7

About (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137237934) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137237934
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC Name(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCOc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C(=O)NC(SCC)=NN12
InChIInChI=1S/C23H28N4O2S/c1-3-5-10-15-29-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(28)25-23(30-4-2)26-27(20)21/h6-9,11-14,20-21,24H,3-5,10,15H2,1-2H3,(H,25,26,28)/t20-,21-/m1/s1
InChIKeyBIEAVDSPIWNWNJ-NHCUHLMSSA-N
XLogP4.88
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Related Compounds

(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935
(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237954
3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220295
(6S,11bR)-6-(5-bromothiophen-2-yl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238206
(6R,11bS)-3-ethylsulfanyl-6-methyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238083
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237983
6-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220315
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238073

Frequently Asked Questions

What is the IUPAC name of (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137237934) is (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCOc1ccccc1[C@@H]1Nc2ccccc2[C@@H]2C(=O)NC(SCC)=NN12.
What is the InChIKey of (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is BIEAVDSPIWNWNJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-3-5-10-15-29-19-14-9-7-12-17(19)21-24-18-13-8-6-11-16(18)20-22(28)25-23(30-4-2)26-27(20)21/h6-9,11-14,20-21,24H,3-5,10,15H2,1-2H3,(H,25,26,28)/t20-,21-/m1/s1.
What are the key properties of (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 424.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137237934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).