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

C21H18N4O4S — CID 135646096

IUPAC2-[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
SMILESO=C(O)COc1ccc(C2C3=C(CC(c4cccs4)CC3=O)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/h1-7,11,13,20H,8-10H2,(H,27,28)(H,22,23,24)
InChIKeyIVDZIJNCZKDLAM-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.22
Rot. Bonds5

About 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

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 (PubChem CID 135646096) 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-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[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
PubChem CID135646096
Molecular FormulaC21H18N4O4S
Molecular Weight422.47 g/mol
Exact Mass422.10
IUPAC Name2-[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
SMILESO=C(O)COc1ccc(C2C3=C(CC(c4cccs4)CC3=O)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/h1-7,11,13,20H,8-10H2,(H,27,28)(H,22,23,24)
InChIKeyIVDZIJNCZKDLAM-UHFFFAOYSA-N
XLogP3.22
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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
(6S,9R)-9-phenyl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135795067
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
6-thiophen-2-yl-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646404
(6S,9R)-9-(3,4-dihydroxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913410
(6R,9S)-9-(3,4-dihydroxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913409
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]benzoic acid
CID 135913323
(6S,9S)-9-(3-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913508
9-(3-bromophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646124
(6R,9S)-9-naphthalen-1-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611458
9-(3-methoxy-4-phenylmethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646159
(6R,9R)-9-(3-nitrophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)COc1ccc(C2C3=C(CC(c4cccs4)CC3=O)Nc3ncnn32)cc1.
What is the InChIKey of 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?
The InChIKey is IVDZIJNCZKDLAM-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/h1-7,11,13,20H,8-10H2,(H,27,28)(H,22,23,24).
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 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-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)phenoxy]acetic acid is sourced from PubChem (CID 135646096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).