4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

C28H21N4O4S+ — CID 53296844

About 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one

4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53296844) has the molecular formula C28H21N4O4S+ and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

• Compound Name: 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
• PubChem CID: 53296844
• Molecular Formula: C28H21N4O4S+
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.13
• IUPAC Name: 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one
• SMILES: COc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c(=O)o[nH][n+]4C)c(N)c23)cc1
• InChI: InChI=1S/C28H20N4O4S/c1-32-24(28(34)36-31-32)25(33)26-23(29)22-20(16-10-12-17(35-2)13-11-16)14-21(30-27(22)37-26)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,1-2H3,(H2-,29,31,33,34)/p+1
• InChIKey: KZOFVLKHDINSBG-UHFFFAOYSA-O
• XLogP: 4.71
• TPSA: 115.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?

The IUPAC name of 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one (CID 53296844) is 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one.

What is the SMILES notation for 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?

The canonical SMILES for 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is COc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)c4c(=O)o[nH][n+]4C)c(N)c23)cc1.

What is the InChIKey of 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?

The InChIKey is KZOFVLKHDINSBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20N4O4S/c1-32-24(28(34)36-31-32)25(33)26-23(29)22-20(16-10-12-17(35-2)13-11-16)14-21(30-27(22)37-26)19-9-5-7-15-6-3-4-8-18(15)19/h3-14H,1-2H3,(H2-,29,31,33,34)/p+1.

What are the key properties of 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one?

4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 509.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-3-methyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53296844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).