2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid

C21H18N4O4S — CID 170921529

IUPAC2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2C3C(=O)CC(c4cccs4)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C21H18N4O4S/c26-16-9-13(17-2-1-7-30-17)8-15-19(16)20(25-21(24-15)22-11-23-25)12-3-5-14(6-4-12)29-10-18(27)28/h1-7,11,13,19-20H,8-10H2,(H,27,28)
InChIKeyHAFWJRAEMRMZNN-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid

2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid (PubChem CID 170921529) has the molecular formula C21H18N4O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
PubChem CID170921529
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C2C3C(=O)CC(c4cccs4)CC3=Nc3ncnn32)cc1
InChIInChI=1S/C21H18N4O4S/c26-16-9-13(17-2-1-7-30-17)8-15-19(16)20(25-21(24-15)22-11-23-25)12-3-5-14(6-4-12)29-10-18(27)28/h1-7,11,13,19-20H,8-10H2,(H,27,28)
InChIKeyHAFWJRAEMRMZNN-UHFFFAOYSA-N
XLogP3.24
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-(8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid
CID 135646096
9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 170921533
2-[4-[(4R,7S)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914099
2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914101
2-[2-[(6S,9S)-8-oxo-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl]phenoxy]acetic acid
CID 135913317
(3S,12R,12aS)-3-(4-fluorophenyl)-12-thiophen-2-yl-3,4,12,12a-tetrahydro-2H-benzimidazolo[2,1-b]quinazolin-1-one
CID 6984525
benzyl (4S,4aS,7S)-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963255
ethyl (4R,4aS,7S)-4-(2-fluorophenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7356258
(6S,9R)-9-(4-methoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611451
6,6-dimethyl-9-(4-methylphenyl)-5,7,8a,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 123270087
(3E,4S,7S)-4-(4-fluorophenyl)-3-[hydroxy(propoxy)methylidene]-2-methylidene-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinolin-5-one
CID 7013130
2-methylpropyl (4R,4aR,7R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963238

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid (CID 170921529) is 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid is O=C(O)COc1ccc(C2C3C(=O)CC(c4cccs4)CC3=Nc3ncnn32)cc1.
What is the InChIKey of 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid?
The InChIKey is HAFWJRAEMRMZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S/c26-16-9-13(17-2-1-7-30-17)8-15-19(16)20(25-21(24-15)22-11-23-25)12-3-5-14(6-4-12)29-10-18(27)28/h1-7,11,13,19-20H,8-10H2,(H,27,28).
What are the key properties of 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid?
2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid has a molecular weight of 422.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-oxo-6-thiophen-2-yl-6,7,8a,9-tetrahydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 170921529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).