benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate

C25H19F3N4O4S — CID 118158500

IUPACbenzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C25H19F3N4O4S/c26-25(27,28)24-31-21(36-32-24)18-15-9-4-5-11-17(15)37-22(18)30-20(33)19-16(10-6-12-29-19)23(34)35-13-14-7-2-1-3-8-14/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,30,33)
InChIKeyVIQZUDQTWACOGV-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.70
Rot. Bonds6

About benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate

benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate (PubChem CID 118158500) has the molecular formula C25H19F3N4O4S and a molecular weight of 528.51 g/mol. Its IUPAC name is benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate
PubChem CID118158500
Molecular FormulaC25H19F3N4O4S
Molecular Weight528.51 g/mol
Exact Mass528.11
IUPAC Namebenzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2
InChIInChI=1S/C25H19F3N4O4S/c26-25(27,28)24-31-21(36-32-24)18-15-9-4-5-11-17(15)37-22(18)30-20(33)19-16(10-6-12-29-19)23(34)35-13-14-7-2-1-3-8-14/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,30,33)
InChIKeyVIQZUDQTWACOGV-UHFFFAOYSA-N
XLogP5.70
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate (CID 118158500) is benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate is O=C(OCc1ccccc1)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCCC2.
What is the InChIKey of benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is VIQZUDQTWACOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4S/c26-25(27,28)24-31-21(36-32-24)18-15-9-4-5-11-17(15)37-22(18)30-20(33)19-16(10-6-12-29-19)23(34)35-13-14-7-2-1-3-8-14/h1-3,6-8,10,12H,4-5,9,11,13H2,(H,30,33).
What are the key properties of benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate?
benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 528.51 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 118158500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).