3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

C21H16F3NO5S — CID 143581559

About 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid

3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (PubChem CID 143581559) has the molecular formula C21H16F3NO5S and a molecular weight of 451.42 g/mol. Its IUPAC name is 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
• PubChem CID: 143581559
• Molecular Formula: C21H16F3NO5S
• Molecular Weight: 451.42 g/mol
• Exact Mass: 451.07
• IUPAC Name: 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
• SMILES: COc1ccsc1C1COc2c(-c3cccc(OC(F)(F)F)c3)cccc2N1C(=O)O
• InChI: InChI=1S/C21H16F3NO5S/c1-28-17-8-9-31-19(17)16-11-29-18-14(6-3-7-15(18)25(16)20(26)27)12-4-2-5-13(10-12)30-21(22,23)24/h2-10,16H,11H2,1H3,(H,26,27)
• InChIKey: VWYHAJBBNYQRII-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.42
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The IUPAC name of 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid (CID 143581559) is 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid.

What is the SMILES notation for 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The canonical SMILES for 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is COc1ccsc1C1COc2c(-c3cccc(OC(F)(F)F)c3)cccc2N1C(=O)O.

What is the InChIKey of 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

The InChIKey is VWYHAJBBNYQRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO5S/c1-28-17-8-9-31-19(17)16-11-29-18-14(6-3-7-15(18)25(16)20(26)27)12-4-2-5-13(10-12)30-21(22,23)24/h2-10,16H,11H2,1H3,(H,26,27).

What are the key properties of 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid?

3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid has a molecular weight of 451.42 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid is sourced from PubChem (CID 143581559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).