[3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone

C31H22F3N4O6S+ — CID 137258966

About [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone

[3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone (PubChem CID 137258966) has the molecular formula C31H22F3N4O6S+ and a molecular weight of 635.60 g/mol. Its IUPAC name is [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone.

Molecular Properties

• Compound Name: [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone
• PubChem CID: 137258966
• Molecular Formula: C31H22F3N4O6S+
• Molecular Weight: 635.60 g/mol
• Exact Mass: 635.12
• IUPAC Name: [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4c(O)on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1OC
• InChI: InChI=1S/C31H21F3N4O6S/c1-41-22-13-8-17(14-23(22)42-2)20-15-21(16-6-4-3-5-7-16)36-29-24(20)25(35)28(45-29)27(39)26-30(40)44-37-38(26)18-9-11-19(12-10-18)43-31(32,33)34/h3-15H,1-2H3,(H2-,35,37,39,40)/p+1
• InChIKey: FGESBKZGTXXLJZ-UHFFFAOYSA-O
• XLogP: 6.33
• TPSA: 133.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.60
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone?

The IUPAC name of [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone (CID 137258966) is [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone.

What is the SMILES notation for [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone?

The canonical SMILES for [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone is COc1ccc(-c2cc(-c3ccccc3)nc3sc(C(=O)c4c(O)on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1OC.

What is the InChIKey of [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone?

The InChIKey is FGESBKZGTXXLJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H21F3N4O6S/c1-41-22-13-8-17(14-23(22)42-2)20-15-21(16-6-4-3-5-7-16)36-29-24(20)25(35)28(45-29)27(39)26-30(40)44-37-38(26)18-9-11-19(12-10-18)43-31(32,33)34/h3-15H,1-2H3,(H2-,35,37,39,40)/p+1.

What are the key properties of [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone?

[3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone has a molecular weight of 635.60 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(3,4-dimethoxyphenyl)-6-phenylthieno[2,3-b]pyridin-2-yl]-[5-hydroxy-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-4-yl]methanone is sourced from PubChem (CID 137258966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).