(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C22H18N6OS — CID 135914208

IUPAC(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)[C@H](c1ccnc3ccccc13)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C22H18N6OS/c23-21-26-22-25-16-10-12(18-6-3-9-30-18)11-17(29)19(16)20(28(22)27-21)14-7-8-24-15-5-2-1-4-13(14)15/h1-9,12,20H,10-11H2,(H3,23,25,26,27)/t12-,20+/m0/s1
InChIKeyMUHHNGYNAIUPLV-FKIZINRSSA-N
MW414.49 g/mol
LogP3.89
Rot. Bonds2

About (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135914208) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135914208
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESNc1nc2n(n1)[C@H](c1ccnc3ccccc13)C1=C(C[C@H](c3cccs3)CC1=O)N2
InChIInChI=1S/C22H18N6OS/c23-21-26-22-25-16-10-12(18-6-3-9-30-18)11-17(29)19(16)20(28(22)27-21)14-7-8-24-15-5-2-1-4-13(14)15/h1-9,12,20H,10-11H2,(H3,23,25,26,27)/t12-,20+/m0/s1
InChIKeyMUHHNGYNAIUPLV-FKIZINRSSA-N
XLogP3.89
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(6R,9R)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914279
(6R,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-quinolin-4-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914281
(6S,9S)-2-amino-9-(4-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913293
(6R,9S)-2-amino-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 135914255
4-[(6S,9R)-2-amino-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 135914218
2-amino-9-(3-chlorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646417
2-amino-9-(3-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646414
(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
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,9R)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913434
(6S,9S)-9-(2,3-dimethoxyphenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913435
(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

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135914208) is (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Nc1nc2n(n1)[C@H](c1ccnc3ccccc13)C1=C(C[C@H](c3cccs3)CC1=O)N2.
What is the InChIKey of (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is MUHHNGYNAIUPLV-FKIZINRSSA-N. The full InChI is InChI=1S/C22H18N6OS/c23-21-26-22-25-16-10-12(18-6-3-9-30-18)11-17(29)19(16)20(28(22)27-21)14-7-8-24-15-5-2-1-4-13(14)15/h1-9,12,20H,10-11H2,(H3,23,25,26,27)/t12-,20+/m0/s1.
What are the key properties of (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 414.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-2-amino-9-quinolin-4-yl-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135914208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).