methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate

C26H20F3NO3S — CID 59193803

IUPACmethyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H20F3NO3S/c1-33-23(31)15-30-25(32)19-8-3-6-17(13-19)22-10-4-7-18-14-21(34-24(18)22)12-16-5-2-9-20(11-16)26(27,28)29/h2-11,13-14H,12,15H2,1H3,(H,30,32)
InChIKeyIYITWTZUOPQTRU-UHFFFAOYSA-N
MW483.51 g/mol
LogP6.08
Rot. Bonds6

About methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate

methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate (PubChem CID 59193803) has the molecular formula C26H20F3NO3S and a molecular weight of 483.51 g/mol. Its IUPAC name is methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
PubChem CID59193803
Molecular FormulaC26H20F3NO3S
Molecular Weight483.51 g/mol
Exact Mass483.11
IUPAC Namemethyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIInChI=1S/C26H20F3NO3S/c1-33-23(31)15-30-25(32)19-8-3-6-17(13-19)22-10-4-7-18-14-21(34-24(18)22)12-16-5-2-9-20(11-16)26(27,28)29/h2-11,13-14H,12,15H2,1H3,(H,30,32)
InChIKeyIYITWTZUOPQTRU-UHFFFAOYSA-N
XLogP6.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate (CID 59193803) is methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1.
What is the InChIKey of methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate?
The InChIKey is IYITWTZUOPQTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3S/c1-33-23(31)15-30-25(32)19-8-3-6-17(13-19)22-10-4-7-18-14-21(34-24(18)22)12-16-5-2-9-20(11-16)26(27,28)29/h2-11,13-14H,12,15H2,1H3,(H,30,32).
What are the key properties of methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate?
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate has a molecular weight of 483.51 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate is sourced from PubChem (CID 59193803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).