4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

C30H22N4O3S — CID 176772050

About 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 176772050) has the molecular formula C30H22N4O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 176772050
• Molecular Formula: C30H22N4O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.14
• IUPAC Name: 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(CNC(=O)c2cc(-c3ccsc3)cn3nnc(Cc4ccc5ccccc5c4)c23)cc1
• InChI: InChI=1S/C30H22N4O3S/c35-29(31-16-19-5-9-22(10-6-19)30(36)37)26-15-25(24-11-12-38-18-24)17-34-28(26)27(32-33-34)14-20-7-8-21-3-1-2-4-23(21)13-20/h1-13,15,17-18H,14,16H2,(H,31,35)(H,36,37)
• InChIKey: AQOFNNXLMXVBRX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid (CID 176772050) is 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(-c3ccsc3)cn3nnc(Cc4ccc5ccccc5c4)c23)cc1.

What is the InChIKey of 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

The InChIKey is AQOFNNXLMXVBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O3S/c35-29(31-16-19-5-9-22(10-6-19)30(36)37)26-15-25(24-11-12-38-18-24)17-34-28(26)27(32-33-34)14-20-7-8-21-3-1-2-4-23(21)13-20/h1-13,15,17-18H,14,16H2,(H,31,35)(H,36,37).

What are the key properties of 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid?

4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 518.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(naphthalen-2-ylmethyl)-6-thiophen-3-yltriazolo[1,5-a]pyridine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 176772050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).