2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid

C14H16Br2O3S — CID 43804803

IUPAC2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C14H16Br2O3S/c15-11-6-9(13(16)20-11)10(17)7-14(8-12(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,18,19)
InChIKeyZSSXRNCSRBDSQG-UHFFFAOYSA-N
MW424.15 g/mol
LogP5.27
Rot. Bonds5

About 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 43804803) has the molecular formula C14H16Br2O3S and a molecular weight of 424.15 g/mol. Its IUPAC name is 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID43804803
Molecular FormulaC14H16Br2O3S
Molecular Weight424.15 g/mol
Exact Mass421.92
IUPAC Name2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)c2cc(Br)sc2Br)CCCCC1
InChIInChI=1S/C14H16Br2O3S/c15-11-6-9(13(16)20-11)10(17)7-14(8-12(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,18,19)
InChIKeyZSSXRNCSRBDSQG-UHFFFAOYSA-N
XLogP5.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.15
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[(2,5-dibromothiophene-3-carbonyl)amino]methyl]cyclohexyl]acetic acid
CID 103932825
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 80530829
2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 79992425
2-[1-[2-(2,4-dichlorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 63496419
2-[1-[(2,5-dibromothiophen-3-yl)sulfonylamino]cyclopentyl]acetic acid
CID 64672751
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetic acid
CID 80532221
2-[1-[2-(5-chloro-2-methylphenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004335
2-[1-[2-oxo-2-(2,4,6-trichlorophenyl)ethyl]cyclopentyl]acetic acid
CID 105349518
2,5-dibromo-N-[1-(hydroxymethyl)cyclopropyl]thiophene-3-carboxamide
CID 103881099
2-[1-[2-(3-fluorophenyl)-2-oxoethyl]cyclohexyl]acetic acid
CID 146004495
2-[1-[2-(4-fluoro-2-methylphenyl)-2-oxoethyl]cyclopentyl]acetic acid
CID 146004474
2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 102828999

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid (CID 43804803) is 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)c2cc(Br)sc2Br)CCCCC1.
What is the InChIKey of 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is ZSSXRNCSRBDSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2O3S/c15-11-6-9(13(16)20-11)10(17)7-14(8-12(18)19)4-2-1-3-5-14/h6H,1-5,7-8H2,(H,18,19).
What are the key properties of 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 424.15 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 43804803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).