(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C21H26N4O3S — CID 2040138

IUPAC(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3nc(SCC)nn32)ccc1O
InChIInChI=1S/C21H26N4O3S/c1-5-28-16-9-12(7-8-14(16)26)18-17-13(10-21(3,4)11-15(17)27)22-19-23-20(29-6-2)24-25(18)19/h7-10,17-18,26H,5-6,11H2,1-4H3,(H,22,23,24)/t17-,18-/m0/s1
InChIKeyAHOOYAGPZLTQPB-ROUUACIJSA-N
MW414.53 g/mol
LogP4.01
Rot. Bonds5

About (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 2040138) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID2040138
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCCOc1cc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3nc(SCC)nn32)ccc1O
InChIInChI=1S/C21H26N4O3S/c1-5-28-16-9-12(7-8-14(16)26)18-17-13(10-21(3,4)11-15(17)27)22-19-23-20(29-6-2)24-25(18)19/h7-10,17-18,26H,5-6,11H2,1-4H3,(H,22,23,24)/t17-,18-/m0/s1
InChIKeyAHOOYAGPZLTQPB-ROUUACIJSA-N
XLogP4.01
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611618
(8aS,9R)-9-(3-chlorophenyl)-6,6-dimethyl-2-methylsulfanyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 2036782
6-(3-ethoxy-4-hydroxyphenyl)-2,3,9,9-tetramethyl-6,6a,8,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 3295131
2-ethylsulfanyl-9-(4-hydroxy-3-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3160671
9-(3,4-diethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696110
9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 4226133
9-(4-butoxy-3-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696152
(9S)-9-(4-ethoxy-3-methoxyphenyl)-2-ethylsulfanyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807035
7-(3-ethoxy-4-methoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696291
methyl 7-(3-ethoxy-4-methoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695274
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317238
ethyl 7-(3-ethoxy-4-phenylmethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695285

Frequently Asked Questions

What is the IUPAC name of (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 2040138) is (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1cc([C@H]2[C@@H]3C(=O)CC(C)(C)C=C3Nc3nc(SCC)nn32)ccc1O.
What is the InChIKey of (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is AHOOYAGPZLTQPB-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-5-28-16-9-12(7-8-14(16)26)18-17-13(10-21(3,4)11-15(17)27)22-19-23-20(29-6-2)24-25(18)19/h7-10,17-18,26H,5-6,11H2,1-4H3,(H,22,23,24)/t17-,18-/m0/s1.
What are the key properties of (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS,9R)-9-(3-ethoxy-4-hydroxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 2040138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).