(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H24N4OS2 — CID 136806815

IUPAC(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24N4OS2/c1-14-7-4-5-8-15(14)13-30-22-25-21-24-16-11-23(2,3)12-17(28)19(16)20(27(21)26-22)18-9-6-10-29-18/h4-10,20H,11-13H2,1-3H3,(H,24,25,26)/t20-/m0/s1
InChIKeyDNIAJIIBCUUTBY-FQEVSTJZSA-N
MW436.61 g/mol
LogP5.60
Rot. Bonds4

About (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806815) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID136806815
Molecular FormulaC23H24N4OS2
Molecular Weight436.61 g/mol
Exact Mass436.14
IUPAC Name(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1ccccc1CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2
InChIInChI=1S/C23H24N4OS2/c1-14-7-4-5-8-15(14)13-30-22-25-21-24-16-11-23(2,3)12-17(28)19(16)20(27(21)26-22)18-9-6-10-29-18/h4-10,20H,11-13H2,1-3H3,(H,24,25,26)/t20-/m0/s1
InChIKeyDNIAJIIBCUUTBY-FQEVSTJZSA-N
XLogP5.60
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one with MolForge

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Related Compounds

(9S)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 1405926
(9S)-2-benzylsulfanyl-6,6-dimethyl-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135884776
(9R)-6,6-dimethyl-9-(4-methylphenyl)-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806798
(9S)-9-(3-chlorophenyl)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136807075
(9R)-2-[(2-fluorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806878
(9R)-9-(2-chlorophenyl)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806997
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806990
(9R)-9-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136882399
2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-9-(4-propan-2-ylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 3954105
(9R)-2-benzylsulfanyl-6,6-dimethyl-9-(4-methylphenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136828450
(9R)-2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806986
2-[(2,4-dimethylphenyl)methylsulfanyl]-9-(4-fluorophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135573001

Frequently Asked Questions

What is the IUPAC name of (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806815) is (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1ccccc1CSc1nc2n(n1)[C@@H](c1cccs1)C1=C(CC(C)(C)CC1=O)N2.
What is the InChIKey of (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is DNIAJIIBCUUTBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-14-7-4-5-8-15(14)13-30-22-25-21-24-16-11-23(2,3)12-17(28)19(16)20(27(21)26-22)18-9-6-10-29-18/h4-10,20H,11-13H2,1-3H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 436.61 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-6,6-dimethyl-2-[(2-methylphenyl)methylsulfanyl]-9-thiophen-2-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).