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

C26H25N5O5S — CID 136807028

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

(9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136807028) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136807028
• Molecular Formula: C26H25N5O5S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.16
• IUPAC Name: (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N3)cc1
• InChI: InChI=1S/C26H25N5O5S/c1-26(2)12-19-22(20(32)13-26)23(16-5-4-6-17(11-16)31(34)35)30-24(27-19)28-25(29-30)37-14-21(33)15-7-9-18(36-3)10-8-15/h4-11,23H,12-14H2,1-3H3,(H,27,28,29)/t23-/m1/s1
• InChIKey: FSBBWTXESSQPAS-HSZRJFAPSA-N
• XLogP: 4.83
• TPSA: 129.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136807028) is (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc(C(=O)CSc2nc3n(n2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N3)cc1.

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

The InChIKey is FSBBWTXESSQPAS-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-26(2)12-19-22(20(32)13-26)23(16-5-4-6-17(11-16)31(34)35)30-24(27-19)28-25(29-30)37-14-21(33)15-7-9-18(36-3)10-8-15/h4-11,23H,12-14H2,1-3H3,(H,27,28,29)/t23-/m1/s1.

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

(9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 519.58 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6,6-dimethyl-9-(3-nitrophenyl)-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136807028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).