methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate

C8H9BrClNO2S — CID 102841350

IUPACmethyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO2S/c1-13-7(12)3-5(11)6-2-4(9)8(10)14-6/h2,5H,3,11H2,1H3
InChIKeyFEMPSDLHISBBRN-UHFFFAOYSA-N
MW298.59 g/mol
LogP2.73
Rot. Bonds3

About methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate

methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate (PubChem CID 102841350) has the molecular formula C8H9BrClNO2S and a molecular weight of 298.59 g/mol. Its IUPAC name is methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
PubChem CID102841350
Molecular FormulaC8H9BrClNO2S
Molecular Weight298.59 g/mol
Exact Mass296.92
IUPAC Namemethyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate
SMILESCOC(=O)CC(N)c1cc(Br)c(Cl)s1
InChIInChI=1S/C8H9BrClNO2S/c1-13-7(12)3-5(11)6-2-4(9)8(10)14-6/h2,5H,3,11H2,1H3
InChIKeyFEMPSDLHISBBRN-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanamide
CID 102841382
5-amino-5-(4-bromo-5-chlorothiophen-2-yl)-3-methylpentanoic acid
CID 102828955
methyl (3S)-3-amino-3-(5-bromothiophen-2-yl)propanoate
CID 29059589
methyl 3-amino-3-(5-chlorothiophen-2-yl)propanoate
CID 43146898
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl 5-amino-5-(4-bromo-5-methylthiophen-2-yl)-3-methylpentanoate
CID 102828928
ethyl 2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclopentyl]acetate
CID 102828971
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(2-methoxyethylamino)acetate
CID 102841044
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl 2-anilino-2-(4-bromo-5-chlorothiophen-2-yl)acetate
CID 102840677
methyl 3-amino-3-(4-methylthiophen-2-yl)propanoate
CID 57362735
2-[1-[2-amino-2-(4-bromo-5-chlorothiophen-2-yl)ethyl]cyclohexyl]acetamide
CID 102828964

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The IUPAC name of methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate (CID 102841350) is methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The canonical SMILES for methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate is COC(=O)CC(N)c1cc(Br)c(Cl)s1.
What is the InChIKey of methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
The InChIKey is FEMPSDLHISBBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO2S/c1-13-7(12)3-5(11)6-2-4(9)8(10)14-6/h2,5H,3,11H2,1H3.
What are the key properties of methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate?
methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate has a molecular weight of 298.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-bromo-5-chlorothiophen-2-yl)propanoate is sourced from PubChem (CID 102841350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).