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

C27H23N2O5PS — CID 59481670

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (PubChem CID 59481670) has the molecular formula C27H23N2O5PS and a molecular weight of 518.53 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• PubChem CID: 59481670
• Molecular Formula: C27H23N2O5PS
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.11
• IUPAC Name: 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid
• SMILES: COP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C
• InChI: InChI=1S/C27H23N2O5PS/c1-16-6-11-24(17(2)13-16)35(32,33-3)29-21-15-25(36-26(21)27(30)31)19-9-7-18(8-10-19)23-14-20-22(34-23)5-4-12-28-20/h4-15H,1-3H3,(H,29,32)(H,30,31)
• InChIKey: MFKZRYOUKBRIAU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
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]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid?

The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid (CID 59481670) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid.

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

The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is COP(=O)(Nc1cc(-c2ccc(-c3cc4ncccc4o3)cc2)sc1C(=O)O)c1ccc(C)cc1C.

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

The InChIKey is MFKZRYOUKBRIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O5PS/c1-16-6-11-24(17(2)13-16)35(32,33-3)29-21-15-25(36-26(21)27(30)31)19-9-7-18(8-10-19)23-14-20-22(34-23)5-4-12-28-20/h4-15H,1-3H3,(H,29,32)(H,30,31).

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid has a molecular weight of 518.53 g/mol, XLogP of 7.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 59481670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).