[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide

C33H23N5O3S — CID 137258869

About [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide

[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide (PubChem CID 137258869) has the molecular formula C33H23N5O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide.

Molecular Properties

• Compound Name: [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide
• PubChem CID: 137258869
• Molecular Formula: C33H23N5O3S
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.15
• IUPAC Name: [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide
• SMILES: COc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)[N-]c4c[n+](-c5ccccc5)no4)c(N)c23)cc1
• InChI: InChI=1S/C33H23N5O3S/c1-40-23-16-14-21(15-17-23)26-18-27(25-13-7-9-20-8-5-6-12-24(20)25)35-33-29(26)30(34)31(42-33)32(39)36-28-19-38(37-41-28)22-10-3-2-4-11-22/h2-19H,1H3,(H2-,34,36,37,39)
• InChIKey: HABUVUDNCBDLQR-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 109.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
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 [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide?

The IUPAC name of [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide (CID 137258869) is [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide.

What is the SMILES notation for [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide?

The canonical SMILES for [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide is COc1ccc(-c2cc(-c3cccc4ccccc34)nc3sc(C(=O)[N-]c4c[n+](-c5ccccc5)no4)c(N)c23)cc1.

What is the InChIKey of [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide?

The InChIKey is HABUVUDNCBDLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N5O3S/c1-40-23-16-14-21(15-17-23)26-18-27(25-13-7-9-20-8-5-6-12-24(20)25)35-33-29(26)30(34)31(42-33)32(39)36-28-19-38(37-41-28)22-10-3-2-4-11-22/h2-19H,1H3,(H2-,34,36,37,39).

What are the key properties of [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide?

[3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide has a molecular weight of 569.65 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-4-(4-methoxyphenyl)-6-naphthalen-1-ylthieno[2,3-b]pyridine-2-carbonyl]-(3-phenyloxadiazol-3-ium-5-yl)azanide is sourced from PubChem (CID 137258869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).