methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate

C24H28FNO6S2 — CID 151426894

IUPACmethyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCCNCCCS(=O)(=O)c2sc3ccc(F)cc3c2C)cc1C
InChIInChI=1S/C24H28FNO6S2/c1-16-13-19(6-7-21(16)32-15-23(27)30-3)31-11-10-26-9-4-12-34(28,29)24-17(2)20-14-18(25)5-8-22(20)33-24/h5-8,13-14,26H,4,9-12,15H2,1-3H3
InChIKeyPBRZTVBIKVCCLT-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.04
Rot. Bonds12

About methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate

methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate (PubChem CID 151426894) has the molecular formula C24H28FNO6S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate
PubChem CID151426894
Molecular FormulaC24H28FNO6S2
Molecular Weight509.62 g/mol
Exact Mass509.13
IUPAC Namemethyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(OCCNCCCS(=O)(=O)c2sc3ccc(F)cc3c2C)cc1C
InChIInChI=1S/C24H28FNO6S2/c1-16-13-19(6-7-21(16)32-15-23(27)30-3)31-11-10-26-9-4-12-34(28,29)24-17(2)20-14-18(25)5-8-22(20)33-24/h5-8,13-14,26H,4,9-12,15H2,1-3H3
InChIKeyPBRZTVBIKVCCLT-UHFFFAOYSA-N
XLogP4.04
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate (CID 151426894) is methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(OCCNCCCS(=O)(=O)c2sc3ccc(F)cc3c2C)cc1C.
What is the InChIKey of methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate?
The InChIKey is PBRZTVBIKVCCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6S2/c1-16-13-19(6-7-21(16)32-15-23(27)30-3)31-11-10-26-9-4-12-34(28,29)24-17(2)20-14-18(25)5-8-22(20)33-24/h5-8,13-14,26H,4,9-12,15H2,1-3H3.
What are the key properties of methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate has a molecular weight of 509.62 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[3-[(5-fluoro-3-methyl-1-benzothiophen-2-yl)sulfonyl]propylamino]ethoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 151426894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).