methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate

C9H11BrClNO2S — CID 103491806

IUPACmethyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(Br)s1
InChIInChI=1S/C9H11BrClNO2S/c1-14-9(13)7(11)5-12-4-6-2-3-8(10)15-6/h2-3,7,12H,4-5H2,1H3
InChIKeyQQBMNLGSDKAJJP-UHFFFAOYSA-N
MW312.62 g/mol
LogP2.38
Rot. Bonds5

About methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate

methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate (PubChem CID 103491806) has the molecular formula C9H11BrClNO2S and a molecular weight of 312.62 g/mol. Its IUPAC name is methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
PubChem CID103491806
Molecular FormulaC9H11BrClNO2S
Molecular Weight312.62 g/mol
Exact Mass310.94
IUPAC Namemethyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate
SMILESCOC(=O)C(Cl)CNCc1ccc(Br)s1
InChIInChI=1S/C9H11BrClNO2S/c1-14-9(13)7(11)5-12-4-6-2-3-8(10)15-6/h2-3,7,12H,4-5H2,1H3
InChIKeyQQBMNLGSDKAJJP-UHFFFAOYSA-N
XLogP2.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.62
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[(5-bromothiophen-2-yl)methylamino]propanoate
CID 103241115
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
methyl 4-[(5-bromothiophen-2-yl)methylamino]-3-hydroxybutanoate
CID 115123338
methyl 2-[(5-bromothiophen-2-yl)methylamino]-3-methylbutanoate
CID 22966542
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
1-amino-3-[(5-bromothiophen-2-yl)methylamino]propan-2-ol
CID 115121348
methyl 1-[[(5-bromothiophen-2-yl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247559
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
methyl 2-chloro-3-[(4-methylphenyl)methylamino]propanoate
CID 103491747
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
CID 103491622
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The IUPAC name of methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate (CID 103491806) is methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate.
What is the SMILES notation for methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The canonical SMILES for methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate is COC(=O)C(Cl)CNCc1ccc(Br)s1.
What is the InChIKey of methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
The InChIKey is QQBMNLGSDKAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S/c1-14-9(13)7(11)5-12-4-6-2-3-8(10)15-6/h2-3,7,12H,4-5H2,1H3.
What are the key properties of methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate?
methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate has a molecular weight of 312.62 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromothiophen-2-yl)methylamino]-2-chloropropanoate is sourced from PubChem (CID 103491806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).