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

C22H22N4OS — CID 135611420

IUPAC(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)16-10-17-20(18(27)11-16)21(19-4-3-9-28-19)26-22(25-17)23-12-24-26/h3-9,12-13,16,21H,10-11H2,1-2H3,(H,23,24,25)/t16-,21-/m0/s1
InChIKeyCUZCIZKXDZNJEI-KKSFZXQISA-N
MW390.51 g/mol
LogP4.88
Rot. Bonds3

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

(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135611420) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (6S,9R)-6-(4-propan-2-ylphenyl)-9-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)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135611420
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc1
InChIInChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)16-10-17-20(18(27)11-16)21(19-4-3-9-28-19)26-22(25-17)23-12-24-26/h3-9,12-13,16,21H,10-11H2,1-2H3,(H,23,24,25)/t16-,21-/m0/s1
InChIKeyCUZCIZKXDZNJEI-KKSFZXQISA-N
XLogP4.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,9R)-6-(4-propan-2-ylphenyl)-9-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)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913717
9-(4-methoxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 5021586
(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
(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-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
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(4-propan-2-ylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913566
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
(9S)-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696162
(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
(6R,9S)-9-(2-chloro-6-fluorophenyl)-6-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913372

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(4-propan-2-ylphenyl)-9-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)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135611420) is (6S,9R)-6-(4-propan-2-ylphenyl)-9-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)-6-(4-propan-2-ylphenyl)-9-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)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CC(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc1.
What is the InChIKey of (6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is CUZCIZKXDZNJEI-KKSFZXQISA-N. The full InChI is InChI=1S/C22H22N4OS/c1-13(2)14-5-7-15(8-6-14)16-10-17-20(18(27)11-16)21(19-4-3-9-28-19)26-22(25-17)23-12-24-26/h3-9,12-13,16,21H,10-11H2,1-2H3,(H,23,24,25)/t16-,21-/m0/s1.
What are the key properties of (6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 390.51 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(4-propan-2-ylphenyl)-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135611420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).