ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate

C15H21BrClNO2S — CID 102828971

IUPACethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1(CC(N)c2cc(Br)c(Cl)s2)CCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-2-20-13(19)9-15(5-3-4-6-15)8-11(18)12-7-10(16)14(17)21-12/h7,11H,2-6,8-9,18H2,1H3
InChIKeyADPCFSPRZZWYNT-UHFFFAOYSA-N
MW394.76 g/mol
LogP5.07
Rot. Bonds6

About ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate

ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate (PubChem CID 102828971) has the molecular formula C15H21BrClNO2S and a molecular weight of 394.76 g/mol. Its IUPAC name is ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
PubChem CID102828971
Molecular FormulaC15H21BrClNO2S
Molecular Weight394.76 g/mol
Exact Mass393.02
IUPAC Nameethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
SMILESCCOC(=O)CC1(CC(N)c2cc(Br)c(Cl)s2)CCCC1
InChIInChI=1S/C15H21BrClNO2S/c1-2-20-13(19)9-15(5-3-4-6-15)8-11(18)12-7-10(16)14(17)21-12/h7,11H,2-6,8-9,18H2,1H3
InChIKeyADPCFSPRZZWYNT-UHFFFAOYSA-N
XLogP5.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.76
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828964
methyl 2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetate
CID 102828927
methyl 2-[1-[2-amino-2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclohexyl]acetate
CID 80532193
2-[1-[2-amino-2-(4-bromo-5-methylthiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828933
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102841350
ethyl 3-(4-bromo-5-chlorothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844870
ethyl 3-(azepan-1-yl)-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
CID 102844857
methyl 2-[1-[2-amino-2-(5-bromothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 61104186
methyl 2-[1-[2-amino-2-(4-chlorophenyl)ethyl]cyclohexyl]acetate
CID 60860658
(4-bromo-5-chlorothiophen-2-yl)-(1-ethylcyclopentyl)methanamine
CID 102828032
(3R)-3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanamide
CID 102841382
methyl 2-[1-[2-amino-2-(2,5-dibromophenyl)ethyl]cyclopentyl]acetate
CID 61070207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate?
The IUPAC name of ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate (CID 102828971) is ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate is CCOC(=O)CC1(CC(N)c2cc(Br)c(Cl)s2)CCCC1.
What is the InChIKey of ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate?
The InChIKey is ADPCFSPRZZWYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO2S/c1-2-20-13(19)9-15(5-3-4-6-15)8-11(18)12-7-10(16)14(17)21-12/h7,11H,2-6,8-9,18H2,1H3.
What are the key properties of ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate?
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate has a molecular weight of 394.76 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate is sourced from PubChem (CID 102828971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).