(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C28H30N4O5S — CID 136720272

About (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136720272) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136720272
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1
• InChI: InChI=1S/C28H30N4O5S/c1-28(2)13-19-24(20(33)14-28)25(17-8-11-22(36-4)23(12-17)37-5)32-26(29-19)30-27(31-32)38-15-21(34)16-6-9-18(35-3)10-7-16/h6-12,25H,13-15H2,1-5H3,(H,29,30,31)/t25-/m1/s1
• InChIKey: YNWSHDIFCVVEKS-RUZDIDTESA-N
• XLogP: 4.94
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136720272) is (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2ccc(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1.

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

The InChIKey is YNWSHDIFCVVEKS-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-28(2)13-19-24(20(33)14-28)25(17-8-11-22(36-4)23(12-17)37-5)32-26(29-19)30-27(31-32)38-15-21(34)16-6-9-18(35-3)10-7-16/h6-12,25H,13-15H2,1-5H3,(H,29,30,31)/t25-/m1/s1.

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

(9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 534.64 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136720272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).