3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

C28H25N2O5PS — CID 59481794

About 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481794) has the molecular formula C28H25N2O5PS and a molecular weight of 532.56 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 59481794
• Molecular Formula: C28H25N2O5PS
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.12
• IUPAC Name: 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• SMILES: COP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O
• InChI: InChI=1S/C28H25N2O5PS/c1-17-7-12-25(18(2)14-17)36(33,34-4)30(3)22-16-26(37-27(22)28(31)32)20-10-8-19(9-11-20)24-15-21-23(35-24)6-5-13-29-21/h5-16H,1-4H3,(H,31,32)
• InChIKey: XHQKJVRKGBXOLE-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481794) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is COP(=O)(c1ccc(C)cc1C)N(C)c1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O.

What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The InChIKey is XHQKJVRKGBXOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O5PS/c1-17-7-12-25(18(2)14-17)36(33,34-4)30(3)22-16-26(37-27(22)28(31)32)20-10-8-19(9-11-20)24-15-21-23(35-24)6-5-13-29-21/h5-16H,1-4H3,(H,31,32).

What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 7.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]-methylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).