2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C18H16F3N3O4S — CID 72734618

IUPAC2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)CCC1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)17-23-14(28-24-17)12-10-4-1-2-7-11(10)29-15(12)22-13(25)8-5-3-6-9(8)16(26)27/h1-7H2,(H,22,25)(H,26,27)
InChIKeyYLLQGONKNBLDET-UHFFFAOYSA-N
MW427.40 g/mol
LogP4.20
Rot. Bonds4

About 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 72734618) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID72734618
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)CCC1
InChIInChI=1S/C18H16F3N3O4S/c19-18(20,21)17-23-14(28-24-17)12-10-4-1-2-7-11(10)29-15(12)22-13(25)8-5-3-6-9(8)16(26)27/h1-7H2,(H,22,25)(H,26,27)
InChIKeyYLLQGONKNBLDET-UHFFFAOYSA-N
XLogP4.20
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 72734618) is 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2nc(C(F)(F)F)no2)CCCC3)CCC1.
What is the InChIKey of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is YLLQGONKNBLDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c19-18(20,21)17-23-14(28-24-17)12-10-4-1-2-7-11(10)29-15(12)22-13(25)8-5-3-6-9(8)16(26)27/h1-7H2,(H,22,25)(H,26,27).
What are the key properties of 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 427.40 g/mol, XLogP of 4.20, 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]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 72734618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).