4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

C30H18ClF3N4O4S — CID 137258955

About 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate

4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (PubChem CID 137258955) has the molecular formula C30H18ClF3N4O4S and a molecular weight of 623.01 g/mol. Its IUPAC name is 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• PubChem CID: 137258955
• Molecular Formula: C30H18ClF3N4O4S
• Molecular Weight: 623.01 g/mol
• Exact Mass: 622.07
• IUPAC Name: 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate
• SMILES: Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1
• InChI: InChI=1S/C30H18ClF3N4O4S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(31)9-7-17)36-28-23(21)24(35)27(43-28)26(39)25-29(40)42-37-38(25)19-10-12-20(13-11-19)41-30(32,33)34/h2-14H,1H3,(H2-,35,37,39,40)
• InChIKey: FODPROSOHMQKJW-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 118.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.01
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate (CID 137258955) is 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate.

What is the SMILES notation for 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The canonical SMILES for 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)nc3sc(C(=O)c4c([O-])on[n+]4-c4ccc(OC(F)(F)F)cc4)c(N)c23)cc1.

What is the InChIKey of 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

The InChIKey is FODPROSOHMQKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF3N4O4S/c1-15-2-4-16(5-3-15)21-14-22(17-6-8-18(31)9-7-17)36-28-23(21)24(35)27(43-28)26(39)25-29(40)42-37-38(25)19-10-12-20(13-11-19)41-30(32,33)34/h2-14H,1H3,(H2-,35,37,39,40).

What are the key properties of 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate?

4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate has a molecular weight of 623.01 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-(4-chlorophenyl)-4-(4-methylphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-[4-(trifluoromethoxy)phenyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 137258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).