ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate

C24H18F3NO3S — CID 67187853

IUPACethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO3S/c1-2-30-23(29)16-9-10-28-21(12-16)20-8-3-5-15-11-19(32-22(15)20)14-31-18-7-4-6-17(13-18)24(25,26)27/h3-13H,2,14H2,1H3
InChIKeyYWTZOBTUZREHPG-UHFFFAOYSA-N
MW457.47 g/mol
LogP6.74
Rot. Bonds6

About ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate

ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (PubChem CID 67187853) has the molecular formula C24H18F3NO3S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
PubChem CID67187853
Molecular FormulaC24H18F3NO3S
Molecular Weight457.47 g/mol
Exact Mass457.10
IUPAC Nameethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C24H18F3NO3S/c1-2-30-23(29)16-9-10-28-21(12-16)20-8-3-5-15-11-19(32-22(15)20)14-31-18-7-4-6-17(13-18)24(25,26)27/h3-13H,2,14H2,1H3
InChIKeyYWTZOBTUZREHPG-UHFFFAOYSA-N
XLogP6.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate (CID 67187853) is ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cccc3cc(COc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
The InChIKey is YWTZOBTUZREHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO3S/c1-2-30-23(29)16-9-10-28-21(12-16)20-8-3-5-15-11-19(32-22(15)20)14-31-18-7-4-6-17(13-18)24(25,26)27/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate?
ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzothiophen-7-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67187853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).