4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C30H20F2N4O5S — CID 53296569

About 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53296569) has the molecular formula C30H20F2N4O5S and a molecular weight of 586.58 g/mol. Its IUPAC name is 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

• Compound Name: 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• PubChem CID: 53296569
• Molecular Formula: C30H20F2N4O5S
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.11
• IUPAC Name: 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
• SMILES: COc1ccc(-c2cc(-c3ccc(F)cc3F)c3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccc(OC)cc4)sc3n2)cc1
• InChI: InChI=1S/C30H20F2N4O5S/c1-39-18-8-3-15(4-9-18)23-14-21(20-12-5-16(31)13-22(20)32)24-25(33)28(42-29(24)34-23)27(37)26-30(38)41-35-36(26)17-6-10-19(40-2)11-7-17/h3-14H,1-2H3,(H2-,33,35,37,38)
• InChIKey: LIMVJQHVSBFSNM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 127.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?

The IUPAC name of 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53296569) is 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

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

The canonical SMILES for 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is COc1ccc(-c2cc(-c3ccc(F)cc3F)c3c(N)c(C(=O)c4c([O-])on[n+]4-c4ccc(OC)cc4)sc3n2)cc1.

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

The InChIKey is LIMVJQHVSBFSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N4O5S/c1-39-18-8-3-15(4-9-18)23-14-21(20-12-5-16(31)13-22(20)32)24-25(33)28(42-29(24)34-23)27(37)26-30(38)41-35-36(26)17-6-10-19(40-2)11-7-17/h3-14H,1-2H3,(H2-,33,35,37,38).

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

4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 586.58 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(2,4-difluorophenyl)-6-(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carbonyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53296569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).