2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

C20H29FO3S — CID 70818289

IUPAC2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=C(C)CCCC1C
InChIInChI=1S/C20H29FO3S/c1-6-8-15(21)24-19(20(22)23)18-14(5)25-13(4)17(18)16-11(2)9-7-10-12(16)3/h11,15,19H,6-10H2,1-5H3,(H,22,23)
InChIKeyZDQAPPAKNBEGPQ-UHFFFAOYSA-N
MW368.51 g/mol
LogP6.20
Rot. Bonds7

About 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid

2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (PubChem CID 70818289) has the molecular formula C20H29FO3S and a molecular weight of 368.51 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
PubChem CID70818289
Molecular FormulaC20H29FO3S
Molecular Weight368.51 g/mol
Exact Mass368.18
IUPAC Name2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
SMILESCCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=C(C)CCCC1C
InChIInChI=1S/C20H29FO3S/c1-6-8-15(21)24-19(20(22)23)18-14(5)25-13(4)17(18)16-11(2)9-7-10-12(16)3/h11,15,19H,6-10H2,1-5H3,(H,22,23)
InChIKeyZDQAPPAKNBEGPQ-UHFFFAOYSA-N
XLogP6.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.51
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid with MolForge

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Related Compounds

4-[(6R)-2,6-dimethylcyclohexen-1-yl]-2,5-dimethylthiophene-3-carboxylic acid
CID 901646
2-[2,5-dimethyl-4-(6-methylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90126105
ethyl 2-[2,5-dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818742
ethyl 2-[4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methyl-5-pyridin-4-ylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875709
3-cyclopropyl-3-(1-fluorobutoxycarbonylamino)propanoic acid
CID 69372005
ethyl 2-(4-bromo-2,5-dimethylthiophen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70818352
(1-cyclohexylcyclohexyl) (2R)-2-fluoropentanoate
CID 158761805
(2S)-2-[(2-oxocyclopentyl)amino]pentanoic acid
CID 175738929
2-[methyl-(3-methylcyclohexyl)amino]pentanoic acid
CID 83040975
ethyl 2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-(1-oxidopyrrolidin-1-ium-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875674
(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-cyclopropylindazol-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-cyclopropylindazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 159211635
2-[cyclohexyl(ethyl)amino]pentanoic acid
CID 83040857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The IUPAC name of 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid (CID 70818289) is 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid.
What is the SMILES notation for 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The canonical SMILES for 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is CCCC(F)OC(C(=O)O)c1c(C)sc(C)c1C1=C(C)CCCC1C.
What is the InChIKey of 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
The InChIKey is ZDQAPPAKNBEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FO3S/c1-6-8-15(21)24-19(20(22)23)18-14(5)25-13(4)17(18)16-11(2)9-7-10-12(16)3/h11,15,19H,6-10H2,1-5H3,(H,22,23).
What are the key properties of 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid?
2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid has a molecular weight of 368.51 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid is sourced from PubChem (CID 70818289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).