2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

C26H20F3NO4S — CID 57386895

IUPAC2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C26H20F3NO4S/c27-26(28,29)17-4-6-18(7-5-17)30-12-22-15(2-1-3-21(22)25(30)33)13-34-19-8-9-20-16(10-24(31)32)14-35-23(20)11-19/h1-9,11,16H,10,12-14H2,(H,31,32)
InChIKeyDQPPKWBHBUENLK-UHFFFAOYSA-N
MW499.51 g/mol
LogP6.11
Rot. Bonds6

About 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid

2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (PubChem CID 57386895) has the molecular formula C26H20F3NO4S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
PubChem CID57386895
Molecular FormulaC26H20F3NO4S
Molecular Weight499.51 g/mol
Exact Mass499.11
IUPAC Name2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
SMILESO=C(O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21
InChIInChI=1S/C26H20F3NO4S/c27-26(28,29)17-4-6-18(7-5-17)30-12-22-15(2-1-3-21(22)25(30)33)13-34-19-8-9-20-16(10-24(31)32)14-35-23(20)11-19/h1-9,11,16H,10,12-14H2,(H,31,32)
InChIKeyDQPPKWBHBUENLK-UHFFFAOYSA-N
XLogP6.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The IUPAC name of 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid (CID 57386895) is 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is O=C(O)CC1CSc2cc(OCc3cccc4c3CN(c3ccc(C(F)(F)F)cc3)C4=O)ccc21.
What is the InChIKey of 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
The InChIKey is DQPPKWBHBUENLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO4S/c27-26(28,29)17-4-6-18(7-5-17)30-12-22-15(2-1-3-21(22)25(30)33)13-34-19-8-9-20-16(10-24(31)32)14-35-23(20)11-19/h1-9,11,16H,10,12-14H2,(H,31,32).
What are the key properties of 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid?
2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid has a molecular weight of 499.51 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[1-oxo-2-[4-(trifluoromethyl)phenyl]-3H-isoindol-4-yl]methoxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid is sourced from PubChem (CID 57386895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).