2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C17H14F3N3O5S — CID 72734641

About 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734641) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
• PubChem CID: 72734641
• Molecular Formula: C17H14F3N3O5S
• Molecular Weight: 429.38 g/mol
• Exact Mass: 429.06
• IUPAC Name: 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
• SMILES: O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCOC3)CCC1
• InChI: InChI=1S/C17H14F3N3O5S/c18-17(19,20)16-22-13(28-23-16)11-9-4-5-27-6-10(9)29-14(11)21-12(24)7-2-1-3-8(7)15(25)26/h1-6H2,(H,21,24)(H,25,26)
• InChIKey: WWELNMGLSQCNGJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 114.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.38
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734641) is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCOC3)CCC1.

What is the InChIKey of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

The InChIKey is WWELNMGLSQCNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c18-17(19,20)16-22-13(28-23-16)11-9-4-5-27-6-10(9)29-14(11)21-12(24)7-2-1-3-8(7)15(25)26/h1-6H2,(H,21,24)(H,25,26).

What are the key properties of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?

2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 429.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).