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

C10H14BrNO2S — CID 51086716

IUPACmethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H14BrNO2S/c1-12(4-3-10(13)14-2)6-9-5-8(11)7-15-9/h5,7H,3-4,6H2,1-2H3
InChIKeyZTZAPPUYYRDEME-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.51
Rot. Bonds5

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

methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate (PubChem CID 51086716) has the molecular formula C10H14BrNO2S and a molecular weight of 292.20 g/mol. Its IUPAC name is methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
PubChem CID51086716
Molecular FormulaC10H14BrNO2S
Molecular Weight292.20 g/mol
Exact Mass290.99
IUPAC Namemethyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H14BrNO2S/c1-12(4-3-10(13)14-2)6-9-5-8(11)7-15-9/h5,7H,3-4,6H2,1-2H3
InChIKeyZTZAPPUYYRDEME-UHFFFAOYSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate (CID 51086716) is methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
The InChIKey is ZTZAPPUYYRDEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO2S/c1-12(4-3-10(13)14-2)6-9-5-8(11)7-15-9/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate?
methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate has a molecular weight of 292.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 51086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).