2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C17H14F3N3O4S — CID 72734441

IUPAC2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCC3)CCC1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)16-22-13(27-23-16)11-9-5-2-6-10(9)28-14(11)21-12(24)7-3-1-4-8(7)15(25)26/h1-6H2,(H,21,24)(H,25,26)
InChIKeyPEPVDKCEJZUWLL-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.81
Rot. Bonds4

About 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734441) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID72734441
Molecular FormulaC17H14F3N3O4S
Molecular Weight413.38 g/mol
Exact Mass413.07
IUPAC Name2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCC3)CCC1
InChIInChI=1S/C17H14F3N3O4S/c18-17(19,20)16-22-13(27-23-16)11-9-5-2-6-10(9)28-14(11)21-12(24)7-3-1-4-8(7)15(25)26/h1-6H2,(H,21,24)(H,25,26)
InChIKeyPEPVDKCEJZUWLL-UHFFFAOYSA-N
XLogP3.81
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734441) is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCC3)CCC1.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is PEPVDKCEJZUWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c18-17(19,20)16-22-13(27-23-16)11-9-5-2-6-10(9)28-14(11)21-12(24)7-3-1-4-8(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]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 413.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).