3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C33H28Cl2N2O5S — CID 10282849

About 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10282849) has the molecular formula C33H28Cl2N2O5S and a molecular weight of 635.57 g/mol. Its IUPAC name is 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 10282849
• Molecular Formula: C33H28Cl2N2O5S
• Molecular Weight: 635.57 g/mol
• Exact Mass: 634.11
• IUPAC Name: 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2cc(Cl)sc2Cl)c1
• InChI: InChI=1S/C33H28Cl2N2O5S/c1-20-28(37-33(42-20)24-9-7-22(8-10-24)21-5-3-2-4-6-21)15-16-41-26-13-11-23(12-14-30(38)39)25(17-26)19-36-32(40)27-18-29(34)43-31(27)35/h2-11,13,17-18H,12,14-16,19H2,1H3,(H,36,40)(H,38,39)
• InChIKey: OHFPDOSIVCZCTH-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.57
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10282849) is 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2cc(Cl)sc2Cl)c1.

What is the InChIKey of 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is OHFPDOSIVCZCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O5S/c1-20-28(37-33(42-20)24-9-7-22(8-10-24)21-5-3-2-4-6-21)15-16-41-26-13-11-23(12-14-30(38)39)25(17-26)19-36-32(40)27-18-29(34)43-31(27)35/h2-11,13,17-18H,12,14-16,19H2,1H3,(H,36,40)(H,38,39).

What are the key properties of 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 635.57 g/mol, XLogP of 8.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-4-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10282849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).