2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid

C14H19BrO3S — CID 102828999

IUPAC2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
SMILESCc1sc(C(O)CC2(CC(=O)O)CCCC2)cc1Br
InChIInChI=1S/C14H19BrO3S/c1-9-10(15)6-12(19-9)11(16)7-14(8-13(17)18)4-2-3-5-14/h6,11,16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyRKXHWNHZARYKMJ-UHFFFAOYSA-N
MW347.27 g/mol
LogP4.28
Rot. Bonds5

About 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid

2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid (PubChem CID 102828999) has the molecular formula C14H19BrO3S and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
PubChem CID102828999
Molecular FormulaC14H19BrO3S
Molecular Weight347.27 g/mol
Exact Mass346.02
IUPAC Name2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid
SMILESCc1sc(C(O)CC2(CC(=O)O)CCCC2)cc1Br
InChIInChI=1S/C14H19BrO3S/c1-9-10(15)6-12(19-9)11(16)7-14(8-13(17)18)4-2-3-5-14/h6,11,16H,2-5,7-8H2,1H3,(H,17,18)
InChIKeyRKXHWNHZARYKMJ-UHFFFAOYSA-N
XLogP4.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(5-bromo-4-methylthiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 79992425
2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828933
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
CID 102828927
2-[1-[2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclopentyl]acetic acid
CID 102828905
2-[1-[2-(3,4-dibromothiophen-2-yl)-2-hydroxyethyl]cyclohexyl]acetic acid
CID 79601307
2-[1-[2-(4-bromo-5-chloro-2-fluorophenyl)-2-hydroxyethyl]cyclopentyl]acetic acid
CID 105399247
1-(4-bromo-5-methylthiophen-2-yl)-2-methylsulfonylethanol
CID 102834626
2-[1-[2-hydroxy-2-(4-iodophenyl)ethyl]cyclopentyl]acetic acid
CID 61069302
1-(4-bromo-5-methylthiophen-2-yl)pentan-1-ol
CID 102829531
2-[1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]cyclohexyl]acetic acid
CID 43804803
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid (CID 102828999) is 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid is Cc1sc(C(O)CC2(CC(=O)O)CCCC2)cc1Br.
What is the InChIKey of 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid?
The InChIKey is RKXHWNHZARYKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO3S/c1-9-10(15)6-12(19-9)11(16)7-14(8-13(17)18)4-2-3-5-14/h6,11,16H,2-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid?
2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid has a molecular weight of 347.27 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 102828999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).