methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate

C9H11BrINO2S — CID 103492011

IUPACmethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrINO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3
InChIKeyJMXUUAGDVPJNCJ-UHFFFAOYSA-N
MW404.07 g/mol
LogP2.58
Rot. Bonds5

About methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate

methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate (PubChem CID 103492011) has the molecular formula C9H11BrINO2S and a molecular weight of 404.07 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
PubChem CID103492011
Molecular FormulaC9H11BrINO2S
Molecular Weight404.07 g/mol
Exact Mass402.87
IUPAC Namemethyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate
SMILESCOC(=O)C(I)CNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrINO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3
InChIKeyJMXUUAGDVPJNCJ-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.07
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-chloropropanoate
CID 103491693
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
1-[(4-bromothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 111422036
methyl 2-[(4-bromothiophen-2-yl)methylamino]-3-methylpentanoate
CID 43732481
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
2-[[(4-bromothiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073012
2-[(4-bromothiophen-2-yl)methylamino]-N-(2-methoxyethyl)acetamide
CID 60691989
methyl 2-[(4-bromothiophen-2-yl)methyl]butanoate
CID 116931314
1-[(4-bromothiophen-2-yl)methylamino]-3-ethylpentan-2-ol
CID 115621916
2-[(4-bromothiophen-2-yl)methylamino]-N-carbamoylacetamide
CID 60975413
3-[(4-bromothiophen-2-yl)methylamino]-N-propan-2-ylpropanamide
CID 60762193
1-[(4-bromothiophen-2-yl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60971110

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate?
The IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate (CID 103492011) is methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate?
The canonical SMILES for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate is COC(=O)C(I)CNCc1cc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate?
The InChIKey is JMXUUAGDVPJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrINO2S/c1-14-9(13)8(11)4-12-3-7-2-6(10)5-15-7/h2,5,8,12H,3-4H2,1H3.
What are the key properties of methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate?
methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate has a molecular weight of 404.07 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophen-2-yl)methylamino]-2-iodopropanoate is sourced from PubChem (CID 103492011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).