[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate

C30H39F3N2O3S — CID 155266358

IUPAC[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCCc1ccccc1-c1cc2ccc(OCC(COC(=O)C(C)(C)C(N)CC(C)(C)N)CC(F)(F)F)cc2s1
InChIInChI=1S/C30H39F3N2O3S/c1-6-20-9-7-8-10-23(20)25-13-21-11-12-22(14-24(21)39-25)37-17-19(15-30(31,32)33)18-38-27(36)29(4,5)26(34)16-28(2,3)35/h7-14,19,26H,6,15-18,34-35H2,1-5H3
InChIKeyKGPFHUSOMAQUOD-UHFFFAOYSA-N
MW564.71 g/mol
LogP7.10
Rot. Bonds12

About [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate

[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate (PubChem CID 155266358) has the molecular formula C30H39F3N2O3S and a molecular weight of 564.71 g/mol. Its IUPAC name is [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
PubChem CID155266358
Molecular FormulaC30H39F3N2O3S
Molecular Weight564.71 g/mol
Exact Mass564.26
IUPAC Name[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate
SMILESCCc1ccccc1-c1cc2ccc(OCC(COC(=O)C(C)(C)C(N)CC(C)(C)N)CC(F)(F)F)cc2s1
InChIInChI=1S/C30H39F3N2O3S/c1-6-20-9-7-8-10-23(20)25-13-21-11-12-22(14-24(21)39-25)37-17-19(15-30(31,32)33)18-38-27(36)29(4,5)26(34)16-28(2,3)35/h7-14,19,26H,6,15-18,34-35H2,1-5H3
InChIKeyKGPFHUSOMAQUOD-UHFFFAOYSA-N
XLogP7.10
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] prop-2-enoate
CID 146391389
[4,4,4-trifluoro-2-[(2-pyridin-3-yl-1-benzofuran-6-yl)oxymethyl]butyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 147354750
[3-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,2-dimethylpropyl] 2-methylprop-2-enoate
CID 159919127
[2-[[[1,1-difluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]ethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265492
[4-[2,8-bis[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxy]-2,4,4,6,6,8-hexamethylnonan-5-yl]oxy-2-methylpentan-2-yl] prop-2-enoate
CID 155236273
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]-4,4-difluoroheptyl] 2,3-diaminopropanoate
CID 162608915
[2-hydroxy-5-(hydroxymethyl)-6-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]hexyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238642
[2-hydroxy-3-[[2-[4-methyl-2-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]propyl] prop-2-enoate
CID 155005012
1,3-bis[[2-(2-ethyl-4-methylphenyl)-1-benzothiophen-5-yl]oxy]propan-2-ol
CID 155236261
[2,4-dihydroxy-5-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzothiophen-6-yl]oxy]pentyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155238583
[2-methyl-3-[(2-phenyl-1-benzothiophen-6-yl)oxy]propyl] prop-2-enoate
CID 157229196
[3,3,3-trifluoro-2-[(2-phenyl-1-benzofuran-6-yl)sulfanylmethyl]propyl] 3,5-diamino-2,2,5-trimethylhexanoate
CID 155265558

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The IUPAC name of [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate (CID 155266358) is [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate.
What is the SMILES notation for [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The canonical SMILES for [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate is CCc1ccccc1-c1cc2ccc(OCC(COC(=O)C(C)(C)C(N)CC(C)(C)N)CC(F)(F)F)cc2s1.
What is the InChIKey of [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate?
The InChIKey is KGPFHUSOMAQUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O3S/c1-6-20-9-7-8-10-23(20)25-13-21-11-12-22(14-24(21)39-25)37-17-19(15-30(31,32)33)18-38-27(36)29(4,5)26(34)16-28(2,3)35/h7-14,19,26H,6,15-18,34-35H2,1-5H3.
What are the key properties of [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate?
[2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate has a molecular weight of 564.71 g/mol, XLogP of 7.10, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-ethylphenyl)-1-benzothiophen-6-yl]oxymethyl]-4,4,4-trifluorobutyl] 3,5-diamino-2,2,5-trimethylhexanoate is sourced from PubChem (CID 155266358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).