(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

C21H26N4O3S — CID 135611618

IUPAC(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
SMILESCCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(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/h7-9,18,26H,5-6,10-11H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyBJORXDNTJYJSGB-SFHVURJKSA-N
MW414.53 g/mol
LogP4.15
Rot. Bonds5

About (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

(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 (PubChem CID 135611618) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135611618
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(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
SMILESCCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(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/h7-9,18,26H,5-6,10-11H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyBJORXDNTJYJSGB-SFHVURJKSA-N
XLogP4.15
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 ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-(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
9-(4-butoxy-3-ethoxyphenyl)-2-butylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135694005
9-(2-ethoxyphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696221
(9S)-2-ethylsulfanyl-6,6-dimethyl-9-(3,4,5-trimethoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136674566
2-(3,4-dimethoxyphenyl)-9-(3-ethoxy-4-hydroxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135814736
2-butylsulfanyl-9-(3-ethoxy-4-methoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135693959
(9S)-9-(4-ethylphenyl)-2-ethylsulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772329
2-ethylsulfanyl-9-[3-methoxy-4-(3-methylbutoxy)phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696138
(9R)-2-ethylsulfanyl-6,6-dimethyl-9-(4-propoxyphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135689662
2-ethylsulfanyl-9-(3-methoxy-4-phenylmethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135696080

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCC)nn32)ccc1O.
What is the InChIKey of (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?
The InChIKey is BJORXDNTJYJSGB-SFHVURJKSA-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/h7-9,18,26H,5-6,10-11H2,1-4H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135611618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).