methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate

C11H14BrNO3S — CID 55209717

IUPACmethyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO3S/c1-7(11(15)16-3)6-13(2)10(14)9-8(12)4-5-17-9/h4-5,7H,6H2,1-3H3
InChIKeyMAXFYQLCSMMSBB-UHFFFAOYSA-N
MW320.21 g/mol
LogP2.39
Rot. Bonds4

About methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate

methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate (PubChem CID 55209717) has the molecular formula C11H14BrNO3S and a molecular weight of 320.21 g/mol. Its IUPAC name is methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
PubChem CID55209717
Molecular FormulaC11H14BrNO3S
Molecular Weight320.21 g/mol
Exact Mass318.99
IUPAC Namemethyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1sccc1Br
InChIInChI=1S/C11H14BrNO3S/c1-7(11(15)16-3)6-13(2)10(14)9-8(12)4-5-17-9/h4-5,7H,6H2,1-3H3
InChIKeyMAXFYQLCSMMSBB-UHFFFAOYSA-N
XLogP2.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate (CID 55209717) is methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)c1sccc1Br.
What is the InChIKey of methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate?
The InChIKey is MAXFYQLCSMMSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S/c1-7(11(15)16-3)6-13(2)10(14)9-8(12)4-5-17-9/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate?
methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate has a molecular weight of 320.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromothiophene-2-carbonyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 55209717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).