methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate

C14H16BrNO4S2 — CID 157354994

IUPACmethyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CBr.COC(=O)c1sccc1CN
InChIInChI=1S/C7H7BrO2S.C7H9NO2S/c2*1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3;2-3H,4,8H2,1H3
InChIKeyBHZASVLLFLWDEA-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.42
Rot. Bonds4

About methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate

methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate (PubChem CID 157354994) has the molecular formula C14H16BrNO4S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
PubChem CID157354994
Molecular FormulaC14H16BrNO4S2
Molecular Weight406.32 g/mol
Exact Mass404.97
IUPAC Namemethyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1CBr.COC(=O)c1sccc1CN
InChIInChI=1S/C7H7BrO2S.C7H9NO2S/c2*1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3;2-3H,4,8H2,1H3
InChIKeyBHZASVLLFLWDEA-UHFFFAOYSA-N
XLogP3.42
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(pyrrol-1-ylmethyl)thiophene-2-carboxylate
CID 14910424
methyl 3-but-3-ynylthiophene-2-carboxylate
CID 165180469
methyl 3-[(prop-2-enoylamino)methyl]thiophene-2-carboxylate
CID 166414579
methyl 3-(trideuteriomethyl)thiophene-2-carboxylate
CID 155662295
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
methyl 3-[[methyl(1,3-thiazol-2-yl)amino]methyl]thiophene-2-carboxylate
CID 167880953
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-(2-methylpropanoylamino)thiophene-2-carboxylate
CID 4108556
methyl 3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]thiophene-2-carboxylate
CID 71855938
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]thiophene-2-carboxylate
CID 65228981

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate (CID 157354994) is methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate is COC(=O)c1sccc1CBr.COC(=O)c1sccc1CN.
What is the InChIKey of methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate?
The InChIKey is BHZASVLLFLWDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S.C7H9NO2S/c2*1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3;2-3H,4,8H2,1H3.
What are the key properties of methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate?
methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)thiophene-2-carboxylate;methyl 3-(bromomethyl)thiophene-2-carboxylate is sourced from PubChem (CID 157354994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).