(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H27FN4O3S — CID 136806961

About (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806961) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136806961
• Molecular Formula: C26H27FN4O3S
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.18
• IUPAC Name: (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)nn32)c1OC
• InChI: InChI=1S/C26H27FN4O3S/c1-26(2)12-18-21(19(32)13-26)22(17-9-6-10-20(33-3)23(17)34-4)31-24(28-18)29-25(30-31)35-14-15-7-5-8-16(27)11-15/h5-11,22H,12-14H2,1-4H3,(H,28,29,30)/t22-/m0/s1
• InChIKey: JKBNGEATFPAEHU-QFIPXVFZSA-N
• XLogP: 5.38
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806961) is (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cccc(F)c4)nn32)c1OC.

What is the InChIKey of (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is JKBNGEATFPAEHU-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-26(2)12-18-21(19(32)13-26)22(17-9-6-10-20(33-3)23(17)34-4)31-24(28-18)29-25(30-31)35-14-15-7-5-8-16(27)11-15/h5-11,22H,12-14H2,1-4H3,(H,28,29,30)/t22-/m0/s1.

What are the key properties of (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 494.59 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(2,3-dimethoxyphenyl)-2-[(3-fluorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).