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

C19H14F3N3O4S — CID 147033173

IUPAC2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Cc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C19H14F3N3O4S/c20-19(21,22)18-24-16(29-25-18)14-9-4-1-2-6-12(9)30-13(14)8-11(26)15-10(17(27)28)5-3-7-23-15/h3,5,7H,1-2,4,6,8H2,(H,27,28)
InChIKeyAXZLYQDHDGYVLJ-UHFFFAOYSA-N
MW437.40 g/mol
LogP4.21
Rot. Bonds5

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

2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid (PubChem CID 147033173) has the molecular formula C19H14F3N3O4S and a molecular weight of 437.40 g/mol. Its IUPAC name is 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid
PubChem CID147033173
Molecular FormulaC19H14F3N3O4S
Molecular Weight437.40 g/mol
Exact Mass437.07
IUPAC Name2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Cc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C19H14F3N3O4S/c20-19(21,22)18-24-16(29-25-18)14-9-4-1-2-6-12(9)30-13(14)8-11(26)15-10(17(27)28)5-3-7-23-15/h3,5,7H,1-2,4,6,8H2,(H,27,28)
InChIKeyAXZLYQDHDGYVLJ-UHFFFAOYSA-N
XLogP4.21
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid (CID 147033173) is 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)Cc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2.
What is the InChIKey of 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid?
The InChIKey is AXZLYQDHDGYVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O4S/c20-19(21,22)18-24-16(29-25-18)14-9-4-1-2-6-12(9)30-13(14)8-11(26)15-10(17(27)28)5-3-7-23-15/h3,5,7H,1-2,4,6,8H2,(H,27,28).
What are the key properties of 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid?
2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid has a molecular weight of 437.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 147033173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).