methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate

C27H20F3NO4S — CID 151404846

IUPACmethyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCC3c4ccccc4C(=O)N3c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C27H20F3NO4S/c1-34-25(32)12-16-15-36-24-13-19(10-11-20(16)24)35-14-23-21-4-2-3-5-22(21)26(33)31(23)18-8-6-17(7-9-18)27(28,29)30/h2-11,13,15,23H,12,14H2,1H3
InChIKeyOXGSGGRSMBVVFE-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.42
Rot. Bonds6

About methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate

methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate (PubChem CID 151404846) has the molecular formula C27H20F3NO4S and a molecular weight of 511.52 g/mol. Its IUPAC name is methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate
PubChem CID151404846
Molecular FormulaC27H20F3NO4S
Molecular Weight511.52 g/mol
Exact Mass511.11
IUPAC Namemethyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate
SMILESCOC(=O)Cc1csc2cc(OCC3c4ccccc4C(=O)N3c3ccc(C(F)(F)F)cc3)ccc12
InChIInChI=1S/C27H20F3NO4S/c1-34-25(32)12-16-15-36-24-13-19(10-11-20(16)24)35-14-23-21-4-2-3-5-22(21)26(33)31(23)18-8-6-17(7-9-18)27(28,29)30/h2-11,13,15,23H,12,14H2,1H3
InChIKeyOXGSGGRSMBVVFE-UHFFFAOYSA-N
XLogP6.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate (CID 151404846) is methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate is COC(=O)Cc1csc2cc(OCC3c4ccccc4C(=O)N3c3ccc(C(F)(F)F)cc3)ccc12.
What is the InChIKey of methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate?
The InChIKey is OXGSGGRSMBVVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO4S/c1-34-25(32)12-16-15-36-24-13-19(10-11-20(16)24)35-14-23-21-4-2-3-5-22(21)26(33)31(23)18-8-6-17(7-9-18)27(28,29)30/h2-11,13,15,23H,12,14H2,1H3.
What are the key properties of methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate?
methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate has a molecular weight of 511.52 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[3-oxo-2-[4-(trifluoromethyl)phenyl]-1H-isoindol-1-yl]methoxy]-1-benzothiophen-3-yl]acetate is sourced from PubChem (CID 151404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).